Generation of decomposition products in biodegradation

Abstract

A computer-implemented method for generating a decomposition product of a chemical material, the method comprising the steps of: providing a target chemical material; a biodegradation habitat is provided, the biodegradation habitat indicating that an enzyme environment in the biodegradation habitat provides a decomposition model that correlates chemical materials and the biodegradation habitat with decomposition products to generate decomposition products based on the provided target chemical materials and the decomposition model, and the decomposition products are provided.

Description

TECHNICAL FIELD

[0001] The present disclosure relates to a method, a device and a computer program product for generating a measure of a chemical material or for measuring biodegradability of a chemical material. Further, the present disclosure relates to a training method, a training device and a training computer program for training a data-driven biodegradation or decomposition model suitable for a method, a device and a computer program product for generating a measure of a chemical material or for measuring biodegradability of a chemical material. Moreover, the present disclosure relates to a method and a device for generating a target synthesis specification of a chemical material. Furthermore, the present disclosure relates to a method, a device and a computer program product for generating a decomposition product or data associated with a decomposition product of a chemical material or molecule. BACKGROUND

[0002] The development of new chemical materials adapted to the requirements of applications is a prominent issue in the modern chemical industry. Recently, another requirement has been proposed, which relates to the environmental impact of chemical products during the life cycle of the chemical products. One important aspect of the environmental impact is the prevention of accumulation of waste, which can be avoided if the chemical material is biodegradable. Therefore, the development of chemical materials has to consider not only their technical application properties but also their biodegradability. The biodegradability is a physico-chemical property of a chemical product. The biodegradability of a chemical material can differ depending on the habitat in which the chemical material is located. SUMMARY

[0003] In one aspect, the present disclosure relates to a computer-implemented method for generating a decomposition product of a chemical material, the method comprising the steps of:

[0004] - providing a target chemical material;

[0005] - providing a biodegradation habitat, the providing a biodegradation habitat indicating an enzyme environment in the biodegradation habitat;

[0006] - providing a decomposition model, the decomposition model relating the chemical material and the biodegradation habitat to a decomposition product;

[0007] - generating the decomposition product based on the provided target chemical material provided to the decomposition model depending on the biodegradation habitat;

[0008] - providing the decomposition product.

[0009] In one aspect, the present disclosure relates to a computer-implemented method for generating biodegradation data associated with a decomposition product of a chemical material, wherein the decomposition product relates to a fragment of the chemical material at least partial decomposition of the chemical material, the method comprising the steps of:

[0010] - providing a digital representation associated with a chemical material;

[0011] - providing a digital representation associated with a biodegradation habitat, wherein the digital representation of the biodegradation habitat can relate to, for example, the microbiological composition of the biodegradation habitat, for example comprising at least one microbial community comprising an enzymatic environment or comprising one or more enzymes, one or more bacteria, one or more algae and / or one or more fungi,

[0012] - providing at least one decomposition model configured to map the digital representation associated with the chemical material to biodegradation data associated with a decomposition product depending on the digital representation associated with the biodegradation habitat,

[0013] - generating biodegradation data associated with a decomposition product by providing the digital representation associated with the chemical material to the decomposition model, in particular depending on the digital representation associated with the biodegradation habitat,

[0014] - providing the biodegradation data associated with the decomposition product.

[0015] In another aspect, the disclosure relates to a computer-implemented method for generating a measure of biodegradability of a chemical material or measuring biodegradation of a chemical material, the method comprising the steps of:

[0016] - providing a chemical material,

[0017] - providing a biodegradation habitat, the biodegradation habitat being indicative of an enzymatic environment in the biodegradation habitat,

[0018] - providing a decomposition model, the decomposition model relating the chemical material and the biodegradation habitat to a decomposition product,

[0019] - generating the decomposition product based on the provided target chemical material and the decomposition model,

[0020] - providing the decomposition product,

[0021] - providing a biodegradation model, the biodegradation model relating the biodegradability of the decomposition product to a measure of biodegradability,

[0022] - determining the measure of biodegradability of the chemical material based on the biodegradation model and the decomposition product,

[0023] - providing the measure of biodegradability.

[0024] In another aspect, the disclosure relates to a device for generating a measure of biodegradability of a chemical material or measuring biodegradation of a chemical material, the device comprising:

[0025] - a material providing interface configured to provide a chemical material,

[0026] - a habitat providing configured to provide a biodegradation habitat, the biodegradation habitat being indicative of an enzymatic environment in the biodegradation habitat,

[0027] - a model providing interface configured to provide a decomposition model relating the chemical material and the biodegradation habitat to a decomposition product,

[0028] - a decomposition product generator configured to generate a decomposition product based on the provided target chemical material and the biodegradation of the habitat provided to the decomposition model,

[0029] - an output interface configured to provide the decomposition product,

[0030] - a biodegradation model providing interface configured to provide a biodegradation model relating a biodegradability of the decomposition product to a biodegradability measure,

[0031] - a determiner configured to determine the biodegradability measure of the chemical material based on the biodegradation model and the decomposition product,

[0032] - a biodegradability output interface configured to provide the biodegradability measure.

[0033] In another aspect, the disclosure relates to a device for generating a biodegradability measure of a chemical material or measuring biodegradation of a chemical material, the device comprising the following steps:

[0034] - a material providing interface configured to provide a chemical material,

[0035] - a habitat providing interface configured to provide a biodegradation habitat, the biodegradation habitat being indicative of an enzymatic environment in the biodegradation habitat,

[0036] - a model providing interface configured to provide a decomposition model relating the chemical material and the biodegradation habitat to a decomposition product,

[0037] - a generator configured to generate a decomposition product based on the provided target chemical material and the decomposition model,

[0038] - a decomposition product output interface configured to provide the decomposition product,

[0039] - a biodegradability model providing interface configured to provide a biodegradation model relating biodegradability of a decomposition product to a biodegradability measure,

[0040] - a determiner configured to determine a biodegradability measure of the chemical material based on the biodegradation model and the decomposition product,

[0041] - a biodegradability output interface configured to provide the biodegradability measure.

[0042] In another aspect, the disclosure relates to a device for generating a decomposition product, wherein the device comprises:

[0043] - a digital representation providing unit for providing a chemical material,

[0044] - a habitat providing unit for providing a biodegradation habitat, wherein the biodegradation habitat is indicative of an enzyme environment in the biodegradation habitat,

[0045] - a model providing unit for providing a decomposition model habitat, wherein the biodegradation model is adapted to generate a decomposition product of the chemical material in the respective biodegradation habitat, wherein the biodegradation model is a data-driven model or an enzyme pathway model, and

[0046] - a generation unit for generating a decomposition product of the chemical material based on the decomposition model, the provided biodegradation habitat, and the chemical material.

[0047] In one aspect, the disclosure relates to a device for generating biodegradation data associated with a decomposition product of a chemical material, wherein the decomposition product relates to a fragment of the chemical material upon at least partial decomposition of the chemical material, wherein the method comprises the following steps:

[0048] In another aspect, a computer-implemented method for generating a target synthesis specification, in particular for production of a chemical material and / or monitoring and / or controlling production of a chemical material, by providing biodegradation data, such as a decomposition product, at least one target biodegradability measure, and / or at least one ecotoxicological measure and generating one or more chemical materials based on the decomposition product as disclosed herein is disclosed.

[0049] In another aspect, the disclosure relates to an interface device for providing an interface, wherein the interface device comprises:

[0050] - an input interface unit for receiving a chemical material and a habitat as input via a user interface and for providing the received chemical material and biodegradation habitat,

[0051] This biodegradable habitat indicates the enzyme environment within the biodegradable habitat.

[0052] - Results interface, which provides the user with the decomposition products generated from the chemical materials as results via a user interface, wherein the results are received from the equipment used to generate the decomposition products.

[0053] In one aspect, this disclosure relates to an interface method for providing an interface, wherein the interface method includes:

[0054] - Receives chemical materials and biodegradable habitats as input via a user interface, and provides the received digital representations and habitats to a processor performing the methods disclosed herein, and

[0055] - The decomposition products generated from the chemical materials are presented to the user via the user interface as a result.

[0056] The results are received from the processor that executes the methods disclosed herein.

[0057] In another aspect, this disclosure relates to a computer program product having instructions that, when executed on one or more computing nodes and / or processors, are configured to perform the steps of the methods of this disclosure or are configured to be executed by the apparatus of this disclosure.

[0058] Embodiments

[0059] Any disclosures, embodiments, and examples described herein relate to the methods, systems, apparatuses, chemical products, and computer components listed above and below. Advantageously, the benefits provided by any embodiment and example also apply to all other embodiments and examples.

[0060] By generating decomposition products, the biodegradation process that chemical materials will undergo in a given habitat can be monitored more reliably in polymer design. In particular, by generating decomposition products, even for fragmented intermediate stages, the ecotoxicological properties during the biodegradation process can be determined, and the biodegradability of chemical materials can be determined based on the decomposition products.

[0061] Chemical materials may include or may be any chemical molecule suitable for biodegradation in a biodegradable habitat or for testing biodegradation in a biodegradable habitat. Chemical materials may include or may be macromolecules or small molecules. Chemical materials may include or may be polymers or functional compounds.

[0062] In embodiments, a chemical material can refer to a product obtained by a chemical production process. A chemical production process can refer to a process that includes one or more chemical reactions. A chemical material can include a raw material. A chemical material can include a chemical material produced by reacting at least two raw materials. A chemical material can include a component. A chemical material can include a component polymer. A chemical material can include a final product. A chemical material can include a natural chemical material. A natural chemical material can include any chemical material that is naturally produced without human interaction or intervention, i.e., any unprocessed chemical found in nature, such as chemicals from plants, microorganisms, animals, earth, and oceans or any chemical found in nature, as well as any chemical extracted using a process that does not change the chemical composition. A natural chemical material can include biological products (e.g., enzymes) as well as naturally occurring inorganic or organic chemical materials. Natural chemical materials can be isolated and purified prior to use, or they can be used in unisolated and / or unpurified form. A chemical material can be a synthetic chemical material. A synthetic chemical material can include a chemical material produced by human interaction or intervention. A synthetic chemical material can be produced using the same chemical reactions that exist in nature or using different chemical reactions.

[0063] A chemical material can be any inorganic or organic chemical material obtained by reacting inorganic and / or organic chemical reactants. The inorganic and organic chemical reactants can be natural chemical materials or can be synthetic chemical materials. A chemical material can include one or more polymers. A chemical material can include one or more compounds. In embodiments, a chemical material can refer to an organic compound. A chemical material can refer to one or more polymers and / or one or more functional compounds. A chemical reaction can include any chemical reaction known in the art in which reactants are converted into one or more different chemical materials. A chemical reaction can include the use of catalysts, enzymes, bacteria, etc. to effect a chemical reaction between reactants. A chemical material can be characterized by at least one functional group. A functional group can be at least one of an alkyl group, an alkenyl group, an alkynyl group, a phenyl group, a carbonyl group, a ketone group, an aldehyde group, a hydroxyl group, a halogenated formyl group, an ester group, a carboxylic acid group, a halogenated group, a carbonyl group, a peroxyl group, an alkoxycarbonyl group, a peroxyl hydroxyl group, an ether group, an acetal group, a hemiacetal group, a hemiketal group, a ketal group, a carboxylic anhydride group, a carboxamide group, a guanidine group, an amine group, a chloroamine ketone group, an aldimine group, an imide group, a cyanic acid group, an azo group, a nitrous acid group, a nitric acid group, a nitro group, a nitrile group, a sulfide group, a thiol group, a sulfinyl group, a sulfonyl group, a sulfo group, a thiocyanic acid group, a thiono ester group, a thioester group, a phosphine group, a phosphine oxide group, a phosphoric acid group, or any combination thereof.

[0064] The biodegradability measure can be related to a quantity that characterizes the time evolution of the biodegradation process. The biodegradability property can be related to a measured quantity that characterizes the time evolution of the biodegradation process. The biodegradability property can include a reference quantity as measured under reference measurement conditions. The reference quantity and the reference measurement conditions can be provided by OECD, ASTM, ISO standards or other applicable standards, such as the standards cited below.

[0065] To assess biodegradation, a series of standardized tests are currently used. For biodegradability, there are multiple tests with specified conditions (e.g. ISO 13432; December 2000, ISO 14852; October 2004, ISO 14855; April 2013, ISO 17556; December 2012, and OECD 301; July 1992). Standardized tests typically strike a balance between time efficiency tests (14 days up to 24 months) and realistic conditions. Companies developing new chemical materials need to invest significant resources in self- assessing product sustainability and certification. Overall biodegradability assessment, including laboratory space and equipment, becomes expensive and time consuming. The methods disclosed herein enable the early identification of biodegradability of new chemical materials during the development process. The proposed methods of measuring biodegradability as disclosed herein enable the development of new chemical materials in a fast and efficient manner. At an early stage, even before the chemical material is synthesized, biodegradability can be measured. This allows the determination of whether the chemical product is suitable for market entry. This speeds up the time to market. It also allows the reduction of waste generation, as the chemical material does not need to be synthesized to determine biodegradability.

[0066] A biodegradable substance or material can be designed to degrade upon disposal through the action of living organisms. Biodegradability can be related to the environmental fate and / or behavior of a substance. Biodegradability can be related to the extent to which a substance can be broken down by microorganisms, such as (such as but not limited to) enzymes, bacteria, fungi, and / or algae. Biodegradability can depend on the chemical structure, chemical weight, physical factors such as crosslinking density, branching, crystallinity, or solubility, and exposure conditions such as a habitat, like soil, compost, or an aquatic system, of the substance or material. With respect to exposure conditions, microorganisms, microorganism populations, nutrient concentrations, temperature, pH, pO2, ionic conditions, or substrate properties such as toxicity can influence biodegradability. Biodegradability can be measured based on, but not limited to, measured mass loss (mg / time), dissolved organic carbon (DOC, organic carbon concentration / time), oxygen consumption (e.g., by pressure measurement, e.g., Pa / time), or carbon dioxide production over time (e.g., by pressure measurement, e.g., Pa / time).

[0067] Quantifying biodegradability in terms of measured properties of a substance or chemical material is challenging and a number of measurement standards have been developed. Different measurement methods are defined to determine biodegradability under predefined laboratory conditions. For example, for wastewater, OECD Test No. 301: “Ready Bio-degradability” (17 July 1992) describes 6 methods for determining biodegradability. Further, for example, ASTM D5988-18 “standard test method for determining aerobic biodegradation of plastic materials in soil” describes measuring the carbon dioxide produced by microorganisms as a function of exposure time, thereby measuring the degree of biodegradability relative to a reference material. Further, for example, ISO 17556:2019 “plastics - determination of the ultimate aerobic biodegradability of plastic materials in soil by monitoring the oxygen demand in a respirometer or the amount of carbon dioxide evolved” derives the optimal biodegradation rate of a plastic material in a test soil by controlling the oxygen consumption or carbon dioxide production.Further, for example, ISO 14855-1 :2012“determination of the ultimate aerobic biodegrada-bility of plastic materials under controlled composting conditions—method by analysis of evolved carbon dioxide—Part 1 : General method” and ASTM D5338-15“standard test method for determining aerobic biodegradation of plastic materials under controlled composting conditions, incorporating thermophilic temperatures” determine the ultimate aerobic biodegradability of organic compound-based plastics under controlled composting conditions by measuring the percentage of carbon conversion to carbon dioxide and the extent of disintegration of the plastic at the end of the test (the way in which microorganisms completely consume chemical or organic substances in the presence of oxygen). ASTM D6400-21“standard specification for labeling of plastics designed to be aerobically composted in municipal or industrial facilities” additionally includes elemental analysis, plant germination (phytotoxicity), and sieve filtration of the resulting granules. ISO 17088:2021“plastics—organic recycling—specifications for compostable plastics” includes an assessment of the negative impact on the composting process and facilities and on the resulting compost quality, including the presence of high levels of regulated metals and other harmful components.

[0068] For aerobic biodegradation, ISO 18830:2016 “plastics—determination of aerobic biodegradation of non-floating plastic materials in a seawater / sand sediment interface—method by measuring the oxygen demand in closed respirometer” and ISO 19679:2020 “plastics—determination of aerobic biodegradation of non-floating plastic materials in a seawater / sediment interface—method by analysis of evolved carbon dioxide” were developed. Biodegradation evaluation is measured by oxygen demand or CO2 evolution.Other standards for example include ISO 14853:2016 "plastics - determination of the ultimate anaerobic biodegradation of plastic materials in an aqueous system - method by measurement of biogas production", ISO 23977-1 :2020 "plastics - determination of the aerobic biodegradation of plastic materials exposed to seawater - Part 1 : method by analysis of evolved carbon dioxide" and ISO 23977-2:2020 "plastics - determination of the aerobic biodegradation of plastic materials exposed to seawater - Part 2: method by measuring the oxygen demand in closed respirometer".

[0069] Quantifying the biodegradation properties or measures of a chemical material or substance can depend on the used measurement method and conditions, the measurement environment and the measured values related to the degradation process, such as but not limited to mass loss, DOC, oxygen consumption or carbon dioxide production over time. The measurement method and the measured properties can be provided as metadata for each measurement point related to the biodegradability.

[0070] The digital representation associated with the biodegradation habitat can include the microbiological composition of the biodegradation habitat, for example including at least one microbial community comprising an enzymatic environment comprising one or more enzymes, one or more bacteria, one or more algae, and / or one or more fungi. The digital representation associated with the biodegradation habitat can include exposure conditions such as, but not limited to, microorganisms, microbial populations, nutrient concentrations, temperature, pH, p02, ionic conditions, or substrate properties such as toxicity that affect the biodegradation process. The digital representation associated with the biodegradation habitat can be related to any one or more of marine habitats, wastewater habitats, lake habitats, compost habitats, anaerobic habitats, or soil habitats.

[0071] The biodegradation mechanism or process can include one or more steps based on microbial processes that degrade chemical materials. The biodegradation mechanism can include multiple steps including one or more fragmentation phases.

[0072] As an example, degradation, according to literature such as Dussud C., Ghiglione J.F. Bacterial degradation of synthetic plastics. [(accessed April 5, 2024)]; CIESM Workshop Monogr. 2014 46:49-54. Available from: https: / / oceans.taraexpeditions.org / en / m / science / news / bacterial-degradation-of-synthetic-plastics [Google Scholar], can include:

[0073] Biological alteration or biofilm formation, where microbial metabolic activity can cause the plastic to crack, which can affect the physical properties, or microstructure changes of the substrate due to pH changes caused by acid release or biofilm formation.

[0074] Biological fragmentation of chemical materials such as polymer chains, where the activity of enzymes produced by the microorganisms can cause the splitting of subcomponents such as oligomers and / or polymer subgroups.

[0075] Degradation of oligomer and / or monomer subgroups, where the oligomer and / or monomer subgroups enter the cell interior and secondary degraders assimilate the oligomer and / or monomer subgroups as carbon sources, increasing microbial biomass.

[0076] - Assimilation of oligomer and / or monomer subgroups and excretion of metabolites of complete oxidation into H20, C02, N2, and CH4.

[0077] The decomposition model can be or can include an enzyme pathway model that maps chemical materials in relation to degradation processes associated with enzymes. The decomposition model can include a database providing enzyme pathways for chemical materials and / or one or more subsets of chemical materials. The decomposition model can be configured to search for chemical materials provided by a digital representation of a chemical material to enzymes to enzyme pathways provided by a representation of a habitat. Examples of enzyme pathway models are disclosed in the literature, such as Sara Calhoun, Magdalena Korczynska, Daniel J Wichelck, Brian San Francisco, Suwen Zhao, Dmitry A Rodionov, Matthew W Vetting, Nawar F Al-Obaidi, Henry Lin, Matthew J O’Meara, David A Scott, John H Morris, Daniel Russel, Steven C Almo, Andrei L Osterman, John A Gerlt, Matthew P Jacobson, Brian K Shoichet, Andrej Sali (2018) Prediction of enzymatic pathways by integrative pathway mapping eLife 7: e31097.

[0078] The decomposition model can be trained based on historical measurement data related to a biodegradation process and / or a habitat in which the process occurs. The training data can include a representation of a chemical material, a representation of a habitat to which the chemical material is exposed, and one or more segments of the chemical material measured at one or more time intervals or time steps. In particular, the training data can include a representation of a chemical material, a representation of a habitat to which the chemical material is exposed, and one or more segments of the chemical material measured at a defined time step of the measurement process, such as the end of a biodegradation process or the end of life of the material. The end of the process can be related to a time step or interval defined according to measurement criteria as described above, for example, or to a time step after which the change of the segment measured is below a defined threshold.

[0079] One or more representations of one or more decomposition products or fragments present in one or more samples of the chemical material exposed to the biodegradation environment for one or more defined time intervals or time steps can be provided. Fragments of the biodegradation process can be monitored based on the fragmentation stage. For example, one or more samples of the chemical material exposed to the biodegradation environment for one or more defined time intervals or time steps can be measured relative to fragments formed over a certain time interval, such as but not limited to after 28 days of exposure. The composition of fragments present in one or more samples of the chemical material exposed to the biodegradation environment can be provided for time intervals or time steps, for example as measured by standard methods such as NMR, GC, or mass spectrometry.

[0080] The decomposition model can be related to a (retro)synthesis model that maps a target chemical material or organic molecule to precursors that can form the chemical material or target molecule through a reaction pathway. The decomposition model can be related to one or more defined time intervals or time points of a biodegradation process. The decomposition model can be related to one or more habitat representations, e.g. to each habitat representation. The decomposition model can be related to a model that is at least partially data-driven. Examples of models can include a retrosynthesis model as described e.g. in Yijia Sun, Nikolaos V Sahinidis, Computer-aided retrosynthetic design: fundamentals, tools, and outlook, Current Opinion in Chemical Engineering, Volume 35, 2022, 100721, ISSN 2211-3398, https: / / doi.org / 10.1016 / j.coche.2021.100721, https: / / www.sciencedirect.com / science / article / pii / S2211339821000538. Examples of models can include a (retro)synthesis model as described e.g. in Connor W. Coley, William H. Green, and Klavs F. Jensen, Machine Learning in Computer-Aided Synthesis Planning, Accounts of Chemical Research 2018 51 (5), 1281-1289, DOI: 10.1021 / acs.accounts.8b00087.Examples of models can include (inverse) synthetic models, as described for example in Thomas J. Struble, Juan C. Alvarez, Scott P. Brown, Milan Chytil, Justin Cisar, Renee L. DesJarlais, Ola Engkvist, Scott A. Frank, Daniel R. Greve, Daniel J. Griffin, Xinjun Hou, Jeffrey W. Johannes, Constantine Kreatsoulas, Brian Lahue, Miriam Mathea, Georg Mogk, Christos A. Nicolaou, Andrew D. Palmer, Daniel J. Price, Richard I. Robinson, Sebastian Salentin, Li Xing, Tommi Jaakkola, William. H. Green, Regina Barzilay, Connor W. Coley, and Klavs F. Jensen, Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis, Journal of Medicinal Chemistry 2020 63(16), 8667-8682, DOI: 10.1021 / acs.jmedchem.9b02120.

[0081] The decomposition model can include a pre-trained data-driven model. The decomposition model can be trained on training data associated with one or more defined time intervals or time points of the biodegradation process. The decomposition model can be trained on training data associated with one or more habitat representations (e.g., each habitat representation). The pre-trained data-driven model can be trained on historical chemical material data associated with the chemical material and respective or corresponding precursor data associated with precursors that form the chemical material. The pre-trained model can be further trained based on historical measurement data associated with the biodegradation process, e.g., as described above.

[0082] The decomposition model can be configured to map the representation of the biodegradable chemical material to decomposition products or fragments into which the chemical material decomposes, e.g., depending on a representation of the biodegradation habitat. The decomposition model can be configured to map depending on one or more model of defined time intervals or time points and / or depending on one or more representation of the biodegradation habitat. The trained decomposition model can be selected based on the respective one or more defined time intervals or time points and / or based on the one or more representation of the biodegradation habitat on which the model was trained.

[0083] The at least one ecotoxicological measure can be determined based on the generated decomposition products as provided by the decomposition model. The ecotoxicological model or mapping can provide the at least one ecotoxicological measure based on a database storing ecotoxicological measures dependent on molecular structures.

[0084] The biodegradability of the chemical material can be determined based on the representation of the chemical material and / or the representation of the habitat. A digital representation of the chemical material can be provided associated with physicochemical properties of the chemical material. A biodegradation habitat can be provided, wherein the biodegradation habitat can be associated with habitat descriptor values of habitat descriptors influencing the biodegradation of the chemical material in the respective habitat, wherein the habitat descriptors are indicative of environmental properties of the habitat. A biodegradation model can be provided based on the provided biodegradation habitat. The biodegradation model can be adapted to determine the biodegradability of the chemical material in the respective biodegradation habitat. The biodegradation model is a data-driven model parameterized with respect to the biodegradation habitat, such that the biodegradation model can determine the biodegradability of the chemical material based on the physicochemical properties. The biodegradability of the chemical material can be provided based on the provided biodegradation model and the digital representation of the chemical material. The biodegradability can be determined as described in WO2023156616A1, the entire disclosure of which is incorporated herein by reference.

[0085] Microplastics are a major problem in the development of chemical products. If a chemical product is fully biodegradable, microplastics can be avoided, which means that the remaining products of the biodegradation process are CO2, minerals, or biomass. The proposed method of measuring biodegradability as disclosed herein enables the development of fully biodegradable new chemical materials in a fast and efficient way.

[0086] Especially in personal care products, it is desirable to develop soluble chemical materials that are fully biodegradable in an aqueous habitat. Another important goal of the chemical industry is the need for biodegradable chemical products to improve the sustainability of detergent formulations and to avoid the accumulation of non-biodegradable polymers in ecosystems.

[0087] In the following, embodiments of the present disclosure will be outlined by way of example. It is understood that the present disclosure is not limited to the described embodiments and / or examples.

[0088] In embodiments, a chemical material can refer to an organic compound. A chemical material can refer to a polymer and / or a functional compound.

[0089] In embodiments, a polymer can refer to a synthetic polymer. In embodiments, a synthetic polymer can be a compound that is produced by chemical production from one or more starting materials, such as monomers, and that comprises at least two monomeric units. A monomeric unit can be considered a subunit of a synthetic polymer. A synthetic polymer can be prepared from monomers by generally known polymerization reactions. A synthetic polymer can be produced from a single type of monomer or from different monomers. The monomeric units can be distributed randomly or can exist as blocks within the synthetic polymer. A synthetic polymer can be a linear polymer. A synthetic polymer can be a branched polymer. A synthetic polymer can be a cross-linked polymer. In embodiments, a synthetic polymer can refer to a synthetic organic polymer. A synthetic organic polymer corresponds to one of the following classes: polyalkoxylates, polyesters, polyamines, polyaminoesters, polyamidoamines, polyurethanes, polyols.

[0090] In embodiments, a functional compound can refer to a molecule with a molecular mass below 10,000 g / mol. More alternatively, the compound has a molecular weight of less than 600 g / mol, even more alternatively less than 300 g / mol. Furthermore, it is preferred that the functional compound is present in the environment in a form that allows a simple structural formula containing relevant information to fully describe the molecule. A simple molecular structure refers to a molecule that can be explicitly described by covalent bonding between the atoms of the molecule. Examples where this is not the case are, for example, systems with dynamic equilibrium between several forms, such as monomers and oligomers, as in the case of several inorganic acids, or ionic species with very localized charges that interact strongly with solvents, for example via hydrogen bonding. In embodiments, a functional compound can include one or more ingredients in a formulation.

[0091] A functional compound can have at least one of the following properties: having an influence on the body of a living organism, being suitable to influence the structure of the body of a living organism or being suitable to influence the function of the body of a living organism. In embodiments, a functional compound includes at least one of the following functional groups: ester group, ether group, lactone group, hydroxyl group, carbonyl group, phenol group, amide group, amine group, alkyl group, alkylene group, phenyl group, ketone group, aldehyde group, acetal group, ketal group, thiol group, sulfide group, or combinations thereof.

[0092] In embodiments, a biodegradation habitat can refer to an environment in which biodegradation occurs. In embodiments, a biodegradation habitat can comprise a biotic community, such as the presence of microorganisms and other organisms that facilitate the decomposition of chemical materials. A biodegradation habitat can refer to a property of a biodegradation habitat. A biodegradation habitat can refer to a property of a biodegradation habitat and an associated property value. In embodiments, a biodegradation habitat can refer to one or more properties of a biodegradation habitat. In embodiments, a biodegradation habitat can refer to one or more properties of a biodegradation habitat and a corresponding associated one or more property values. In embodiments, a biodegradation habitat property can refer to any of a marine habitat, a wastewater habitat, a freshwater habitat, a lake habitat, an anaerobic habitat, a compost habitat, or a soil habitat.

[0093] In embodiments, providing a chemical material can refer to providing a digital representation of a chemical material. The digital representation can be indicative of a physico-chemical property of a chemical material, in particular of an organic compound, more particularly of an organic synthetic polymer and / or of a functional compound, or associated therewith.

[0094] The digital representation can comprise a unique identifier associated with the chemical material. In embodiments, the digital representation can comprise a CAS number indicative of the chemical material. In another embodiment, the digital representation can comprise an IUPAC name indicative of the chemical material. In embodiments, the digital representation can comprise a SMILES representation. In embodiments, the digital representation can comprise a graphical representation of the chemical material.

[0095] Providing a digital representation of an organic synthetic polymer can refer to, for example, a respective quantity of a value in the form of a physical-chemical property. However, the digital representation can also be a link to the respective physical-chemical property, via which the physical-chemical property can be accessed, or the digital representation can refer to an identifier associated with the physical-chemical property and allow for accessing the physical-chemical property with a respective lookup storage. Further, the digital representation can also refer to information that allows for deriving the physical-chemical property using one or more known relationships. For example, a synthesis specification or a structural formula of a polymer can serve as a digital representation. This can allow for deriving the respective physical-chemical property using known chemical and physical laws and relationships.

[0096] The following table shows an example of a synthesis specification of a polymer according to the present disclosure.

[0097] Starting materials Monomer 1 Monomer 2 Catalyst Reaction temperature Time of administration Pressure Post-reaction time [mol] [mol] [mol] [mol%] [℃] [h] [bar] [h] Diethylene glycol Ethylene oxide Propylene oxide Potassium hydroxide 1 32 0 0,03 140 15 4 3

[0098] Generally, throughout the following description, if not defined explicitly, a reference to a parameter or property includes a reference to both the respective quantity and the specific value of the quantity. For example, a parameter that is a temperature always refers to a quantity that is a temperature and also to a specific value of the quantity that is a temperature. Since in most cases the explicit value of a parameter can differ for different embodiments and application cases, the value is usually not referred to. However, providing a parameter or property usually means providing a quantity, e.g. information that the value is a temperature, and the value of the quantity or property itself.

[0099] In particular, the physico-chemical properties of a polymer can be quantified by a polymer physico-chemical parameter. Optionally, the digital representation is indicative of and / or comprises a polymer physico-chemical parameter, wherein the polymer physico-chemical parameter is indicative of the physico-chemical properties of the polymer. In particular, the polymer physico-chemical parameter is an indication of a parameter quantifying the physico-chemical properties of the polymer. In this context, the term "physico-chemical properties" can include or relate to the physical and / or chemical properties of the polymer. However, the digital representation can also be provided such that it allows for deriving the physico-chemical properties, e.g. by providing a representation of a polymer for which the respective physico-chemical properties have been stored or can be determined. The digital representation can relate to at least one of a synthesis specification, a structural formula, a trade name, an IUPAC name, a chemical identifier, and a CAS number of the polymer.

[0100] In another embodiment, the polymer physicochemical parameter is a parameter quantifying a physicochemical property of a sub-group of the polymer. In this embodiment, a digital representation can also be provided such that it allows to derive the polymer physicochemical parameter by determining a sub-group of the polymer and determining the polymer physicochemical parameter based on the physicochemical property of the determined sub-group. Generally, a sub-group refers to a part of the polymer, wherein all sub-groups of the polymer together form the polymer. For example, a sub-group can refer to a part of the polymer, wherein the sub-groups are linked together consecutively along a chain or network to form the polymer. A sub-group of the polymer can comprise or relate to a repeating unit describing a part of the polymer or which, when repeating the part, results in a complete polymer chain. However, in some cases, a sub-group can also refer to a single part of the polymer which is not repeated. A sub-group comprises a repeating part, for example, a sub-group of the polymer can comprise a repeating core which is also present in other sub-groups and an additional part which is not present in other sub-groups. A sub-group can comprise or relate to a polymerized monomer or oligomer fragment. A sub-group can comprise or relate to a polymerized monomer. In this context, a polymerized monomer refers to a monomer after polymerization, sometimes also referred to as “monomeric unit” or “monomer”. Specifically, a polymerized monomer does not refer to a monomer as it exists in the reaction mixture before polymerization, i.e. the starting material, but to a repeating unit derived from a monomer which has been changed during or after polymerization. Thus, a sub-group parameter determined for a polymerized monomer is different from a sub-group parameter determined for an unreacted monomer before polymerization. The inventors have found that, in particular, a polymerized monomer allows to determine a polymer parameter from a sub-group parameter of the polymerized monomer which allows to determine biodegradability accurately. In another embodiment, the digital representation of the polymer comprises a sub-group provided as a molecular model indicating the chemical structure of the sub-group after polymerization. The molecular model of the sub-group can be determined in a way that is suitable for quantum chemical calculations with respect to the number and type of atoms and the connectivity of the atoms, which represents the properties of the sub-group within the polymer. Furthermore, as an alternative to a molecular model of a sub-group which considers the sub-group as a monomeric structure, a molecular model which involves an oligomeric model can also be utilized which takes into account the influence of adjacent molecular structures of the sub-group in the polymer.

[0101] In general, if the numerical representation of the polymer does not directly comprise the physico-chemical parameters of the polymer, it is preferred to determine the physico-chemical parameters of the polymer by determining a sub-group of the polymer. For example, the respective sub-group of the polymer can be determined using known methods. However, it is preferred that the determination of the sub-group of the polymer is performed according to the later described embodiments of the present application. In particular, it is preferred that the sub-group is determined such that the bonds between the atoms of the different sub-groups in the polymer are as little polarized as possible and, optionally, have as small bond order as possible (e.g. CC single bond). In addition, it is preferred that the sub-group representing the polymer then comprises the same number of active non-hydrogen atoms as the polymer. In addition to the active atoms, the sub-group can contain further atoms, which can be neglected during the calculation of the parameters of the sub-group. Furthermore, it is preferred that the sub-group is determined in such a way that polymers comprising moieties built with different polymerization techniques are well covered and satisfy the above conditions. An example are polyethers used as ingredients for polyurethanes. In general, a database or archive of reactions with a plurality of reactions between the moieties of the polymer can be generated and the sub-group can be derived from the respective structure of the reaction. For example, specific chemical languages like SMILES and SMARTS can be used to easily derive the sub-groups of the polymer. For example, a database of reaction SMARTS can be generated and then based on the polymerization of the respective polymer, the corresponding reaction SMARTS can be selected. From the selected reaction SMARTS, the SMILES of the monomers of the polymer can be directly derived, for example, the SMILES can be determined from the SMILES of the monomers using RDkit, i.e. the number of atoms and connectivity of the sub-group.

[0102] The determined sub-group of the polymer is associated with a sub-group physico-chemical parameter, which quantifies the physico-chemical property of the sub-group in the polymer, optionally, the sub-group physico-chemical parameter also refers to the sub-group parameter. In particular, it is preferred that if the polymer physico-chemical parameter is not directly provided by the numerical representation, the polymer physico-chemical parameter is determined by determining the respective sub-group physico-chemical parameter for each of the sub-groups and determining the polymer physico-chemical parameter based on the sub-group physico-chemical parameters of the sub-groups, for example by averaging. Thus, the method optionally comprises first providing or determining the sub-group for the polymer from the numerical representation of the polymer, then determining or providing the sub-group physico-chemical parameter of the sub-group, i.e. the value of the parameter quantifying the physico-chemical property, and then determining the polymer physico-chemical parameter based on the sub-group physico-chemical parameters of each polymer.

[0103] Optionally, the polymer physicochemical parameter can refer to a polymer parameter which relates to at least one of a composition parameter, a count parameter, a list of structural fragments, a fingerprint, a graph invariant, a 3D parameter and / or a higher dimensional parameter, which parameter is indicative of a parameter quantifying a physicochemical property of the polymer. In a preferred embodiment, the polymer parameter refers to a 3D parameter, in particular a quantum chemical parameter. Furthermore, the inventors have found that, in particular, the molar mass very accurately describes the biodegradability of a polymer. It is therefore particularly preferred that the physicochemical parameter comprises the molar mass of the polymer. Generally, the polymer physicochemical parameter can be derived from a sub-group of physicochemical parameters, and thus, the sub-group of physicochemical parameters can also refer to the same parameters as described above. However, the physicochemical parameter can also be derived without making use of a sub-group, for example, by quantum chemical simulation of the entire polymer. In the following, possible physicochemical parameters are defined in more detail. Furthermore, in these cases, the defined physicochemical parameter can directly refer to the polymer physicochemical parameter, or, optionally, to the sub-group of physicochemical parameters.

[0104] A composition parameter can refer to any one of an electrical potential, an average molecular weight, a polydispersity, a charge, a spin, a boiling point, a melting point, a melting enthalpy, a dissociation constant, a Hansen parameter, a proton, a polar and dispersive contribution, an Abraham parameter, a retention index, a TPSA, a receptor binding constant, a Michaelis constant, an inhibitor constant, a mutagenicity, an LD50, a bioconcentration, a toxicity, a biodegradation profile and a viscosity.

[0105] A count parameter can refer to any one of a sum of atomic electronegativities, a sum of atomic polarizabilities, an amount of ingredients, a ratio of amounts of ingredients, a number of atoms and non-H atoms, a number of H, B, C, N, O, P, S, Hal and heavy atoms, a number of H-donors and H-acceptors atoms, a number of bonds, non-H or multiple bonds, a number of double, triple and aromatic bonds, a number of functional groups, a ratio of functional groups, a sum of bond orders, an aromaticity ratio, a number of rings or circuits, a number of unpaired electrons, a number of rotatable bonds, a fraction of rotatable bonds and a number of conformers.

[0106] A polymer parameter relating to a list of structural fragments parameters can refer to at least one of a list of molecular fragments, a list of functional groups, a list of bonds and a list of atoms. A fingerprint parameter can optionally comprise at least one of a MACCS key (optionally in bit format or total amount format), a Morgan and other circular fingerprints (optionally in bit format or total amount format), a topological torsion, a pair of atoms, an infrared and related spectroscopy, a fingerprint count, a PubChem fingerprint, a substructure fingerprint and a Klekota-Roth fingerprint. A graph invariant / topological index parameter can optionally comprise at least one of a topological structural index and a topological chemical index.

[0107] In preferred embodiments, the polymeric physicochemical parameter is a 3D parameter including at least one of the following: volume of total atom sum, average volume per atom, area of total atom sum, average area per atom, total atom area, average area per atom, solvent accessible surface, dispersion energy, dielectric energy, H- donor, H-acceptor, polar and non-polar surface area, atom resolved H-donor, H-acceptor, polar and non-polar surface area, shape, sphericity, dipole and higher electrical moments, polarizability, dielectric energy, proton, polar and non-polar surface area, orbital energy and orbital gap, ionization energy, electron affinity, hardness, electronegativity, electrophilicity, excitation energy and intensity, infrared and ultraviolet absorption bands, reactivity measures, redox potential, bond critical point, partial charge, charge surface area, atomic orbital contribution, bond order, atomic radius. In particular, it is preferred that the polymeric physicochemical parameter refers to a 3D parameter including at least one of the following: volume sum of all atoms, average volume per atom, area sum of all atoms, average area per atom, solvent accessible surface, dispersion energy, dielectric energy, H-donor, H-acceptor, polar and / or non-polar surface area, atom resolved H-donor, H-acceptor, polar and / or non-polar surface area, shape, sphericity, cone angle, polarizability, dielectric energy, proton, polar and / or non-polar surface area, excitation energy and intensity, infrared and / or ultraviolet absorption bands, reactivity measures, particle charge and / or charge surface area. Higher dimensional parameters that can be utilized include at least one of the following: conformational partition function, solubility, vapor pressure, activity coefficient, diffusion coefficient, partition coefficient, interfacial activity, rotational constant, moment of inertia, radius of gyration, composition drift of the polymer, density, viscosity, conformationally weighted volume and area, conformationally weighted H-donor, H-acceptor, proton, polar and / or non-polar surface area, charge distribution, conformational dipole moment, and molecular refraction. Alternatively, higher dimensional parameters are utilized that include at least one of the following: solubility, vapor pressure, and activity coefficient, interfacial activity, conformationally weighted H-donor, H-acceptor, proton, polar and non-polar surface area, and charge distribution.

[0108] In embodiments, providing a digital representation of the functional compound can refer to a chemical structure of the functional compound. As described above, the functional compound can also comprise more than one chemical structure. In this case, it is preferred that the digital representation provides and / or is indicative of a chemical structure that is associated with the ratio of the one or more structural formulae and the number of more than one structural formulae present in the functional compound. At least two structural formulae that can be provided for the functional compound by the digital representation correspond to structural formulae that are related via a chemical equilibrium.

[0109] Since the structural formula of a functional compound can be influenced by the habitat, it is preferred that the chemical structure provided by the numerical representation depends on the habitat. For example, in an aqueous medium, a certain molecule can tend to exist in a protonated form, wherein the ratio of unprotonated to protonated is 1 :3. In this case, a numerical representation of this molecule by one chemical structure can not be sufficient. Such a molecule can be represented by a numerical representation comprising a quantity ratio indicating the equilibrium between different structures associated with one chemical formula, wherein more than one structure is in chemical equilibrium. Due to the incorporation of the statistical frequency of the molecule associated with each structure, the numerical representation can be referred to as a statistical representation. To outline the concept, the equilibrium of sulfuric acid and one of its deprotonated structures is shown by way of example. Both the monohydrogen sulfate and the dihydrogen sulfate can be a result of introducing the dihydrogen sulfate into water, which tends to the monohydrogen sulfate, for example, the ratio of dihydrogen sulfate to monohydrogen sulfate can be 1 :3. Thus, the numerical representation of introducing the dihydrogen sulfate into water can refer to a specification of the structures of the monohydrogen sulfate and the dihydrogen sulfate with the respective quantities or quantity ratios. An example of a specification of a chemical structure can be the number and type of atoms and their respective connectivity. Another example includes the use of SMILE and / or SMARTS to represent the chemical structure of a functional compound.

[0110] Optionally, the numerical representation comprises a physicochemical property of the functional compound as a characterization parameter. In particular, the physicochemical property of the functional compound can be quantified by a physicochemical parameter. Optionally, the numerical representation can indicate and / or comprise a physicochemical parameter, optionally, referring to the respective parameter, wherein the physicochemical parameter indicates the physicochemical property of the functional compound. In particular, the physicochemical parameter indicates a parameter quantifying the physicochemical property of the functional compound. In this context, the term “physicochemical property” refers to a physical and / or chemical property of the functional compound. However, it can also be provided that the numerical representation allows for deriving, for example, the physicochemical property, for example, by providing a representation of the functional compound, wherein the respective physicochemical property of the functional compound has been stored or can be determined, for example, by a respective calculation. Optionally, the numerical representation refers to at least one of a formula, a structural formula, a trade name, an IUPAC name, a chemical identifier, and a CAS number of the functional compound.

[0111] Optionally, the physicochemical parameter refers to at least one of a composition parameter, a count parameter, a list of structural fragments, a fingerprint, a graph invariant, a 3D parameter, and / or a higher dimensional parameter, which is a parameter indicative of a physicochemical property of the functional compound. In a preferred embodiment, the functional compound parameter refers to a 3D parameter, in particular a quantum chemical parameter. Further, the inventors have found that, in particular, the molar mass very accurately describes the biodegradability of the functional compound. It is therefore particularly preferred that the physicochemical parameter comprises the molar mass of the functional compound. In the following, possible physicochemical parameters are defined in more detail.

[0112] A composition parameter can refer to any one of an electrical potential, an average molecular weight, a polydispersity, a charge, a spin, a boiling point, a melting point, a melting enthalpy, a dissociation constant, a Hansen parameter, a proton, a polar and dispersive contribution, an Abraham parameter, a retention index, a TPSA, a receptor binding constant, a Michaelis constant, an inhibitor constant, a mutagenicity, an LD50, a bioconcentration, a toxicity, a biodegradation profile, and a viscosity.

[0113] A count parameter can refer to any one of a sum of atomic electronegativities, a sum of atomic polarizabilities, an amount of ingredients, a ratio of amounts of ingredients, a number of atoms and non-H atoms, a number of H, B, C, N, O, P, S, Hal, and heavy atoms, a number of H-donors and H-acceptors atoms, a number of bonds, non-H or multiple bonds, a number of double, triple, and aromatic bonds, a number of functional groups, a ratio of functional groups, a sum of bond orders, an aromaticity ratio, a number of rings or circuits, a number of unpaired electrons, a number of rotatable bonds, a fraction of rotatable bonds, and a number of conformers.

[0114] A parameter relating to a list of structural fragments parameters can refer to at least one of a list of molecular fragments, a list of functional groups, a list of bonds, and a list of atoms. A fingerprint parameter optionally comprises at least one of a MACCS key (optionally in bit format or total amount format), a Morgan and other circular fingerprints (optionally in bit format or total amount format), a topological torsion, a pair of atoms, an infrared and related spectra, a fingerprint count, a PubChem fingerprint, a substructure fingerprint, and a Klekota-Roth fingerprint. A graph invariant / topological index parameter optionally comprises at least one of a topological structural index and a topological chemical index.

[0115] In preferred embodiments, the functional compound physicochemical parameters are 3D parameters including at least one of: volume of total atomic sum, average volume per atom, area of total atomic sum, average area per atom, all atom area, average area per atom, solvent accessible surface, dispersion energy, dielectric energy, H-donor, H-acceptor, polar and non-polar surface area, atom resolved H-donor, H-acceptor, polar and non-polar surface area, shape, sphericity, dipole and higher electrical moments, polarizability, dielectric energy, proton, polar and non-polar surface area, orbital energy and orbital gap, ionization energy, electron affinity, hardness, electronegativity, electrophilicity, excitation energy and intensity, infrared and ultraviolet absorption bands, reactivity measures, redox potential, bond critical point, partial charge, charge surface area, atomic orbital contribution, bond order, atomic radius. In particular, it is preferred that the functional compound physicochemical parameters refer to 3D parameters including at least one of: volume of total atomic sum, average volume per atom, area of total atomic sum, average area per atom, solvent accessible surface, dispersion energy, dielectric energy, H-donor, H-acceptor, polar and / or non-polar surface area, atom resolved H-donor, H-acceptor, polar and / or non-polar surface area, shape, sphericity, cone angle, polarizability, dielectric energy, proton, polar and / or non-polar surface area, excitation energy and intensity, infrared and / or ultraviolet absorption bands, reactivity measures, particle charge and / or charge surface area. Higher dimensional parameters that can optionally be utilized can include at least one of: conformational partition function, solubility, vapor pressure, activity coefficient, diffusion coefficient, partition coefficient, interfacial activity, rotational constant, moment of inertia, radius of gyration, composition shift of the functional compound, density, viscosity, conformationally weighted volume and area, conformationally weighted H-donor, H-acceptor, proton, polar and / or non-polar surface area, charge distribution, conformational dipole moment, and molecular refraction. Higher dimensional parameters that can optionally be utilized include at least one of solubility, vapor pressure, and activity coefficient, interfacial activity, conformationally weighted H-donor, H-acceptor, proton, polar and non-polar surface area, and charge distribution.

[0116] In embodiments, providing a biodegradation habitat can refer to providing a digital representation of a biodegradation habitat. The digital representation of a biodegradation habitat can refer to a property of a biodegradation habitat. The digital representation of a biodegradation habitat can refer to a property of a biodegradation habitat and an associated property value. In embodiments, the digital representation of a biodegradation habitat can refer to one or more properties of a biodegradation habitat. In embodiments, the digital representation of a biodegradation habitat can refer to one or more properties of a biodegradation habitat and corresponding associated one or more property values. The habitat property can be indicative of an environmental characteristic of the habitat.

[0117] In particular, environmental characteristics of a biodegradation habitat can influence biological activity in the respective habitat, e.g. environmental characteristics can influence the presence, growth or absence of specific microorganisms. Thus, environmental characteristics can be defined by biodegradation habitat properties and can also indirectly influence the biodegradation of a chemical material in the respective habitat. For example, if a chemical material can be biodegraded by a specific microorganism that requires a specific salt concentration, the chemical material will be biodegraded fast in a habitat that provides such a salt concentration, like a marine habitat, but biodegradation will be much slower in a habitat that does not provide a suitable salt concentration, like waste water. Again, a biodegradation habitat property indicative of or associated with a biodegradation habitat is defined as information that allows access to the biodegradation habitat property. For example, a habitat can directly comprise a biodegradation habitat property, e.g. in the form of a respective amount of a value. However, a habitat can also be a link to a respective biodegradation habitat property, via which the biodegradation habitat property can be accessed, or a habitat can refer to an identifier associated with a biodegradation habitat property and allow access to the biodegradation habitat property using a lookup storage. Furthermore, a habitat can also refer to information that allows deriving a biodegradation habitat property using one or more known relationships. For example, a geographical location of an environment can be utilized with a habitat, allowing deriving a respective biodegradation habitat property using knowledge about the respective geographical location.

[0118] Optionally, the biodegradation habitat refers to any one of a marine habitat, a wastewater habitat, a lake habitat, an anaerobic habitat, a compost habitat, or a soil habitat. In a preferred embodiment, the biodegradation habitat refers to a marine habitat, and wherein the biodegradation habitat properties refer to at least one of salt concentration, sediment type, oxygen level, location, sample depth, water temperature, nutrient concentration (e.g. nitrogen, phosphate, potassium and / or dissolved organic carbon concentration), pH, environmental type, oxygen content, and microbial community. In another preferred embodiment, the biodegradation habitat refers to a lake habitat, and wherein the biodegradation habitat properties refer to at least one of salt concentration, sediment type, oxygen level, location, sample depth, water temperature, nutrient concentration, pH, environmental type, and microbial community. In another preferred embodiment, the biodegradation habitat refers to wastewater, and the biodegradation habitat properties refer to at least one of water temperature, microbial community, sludge concentration, nutrient concentration, pH, test duration, solid content, and enzyme environment. Further, in this habitat, sludge can also be a separate habitat. Thus, in embodiments, the habitat can also be a sludge habitat, e.g. as an aerobic part of a wastewater treatment plant, and the biodegradation habitat properties refer to at least one of solid content, pH, nutrient content, heavy metal content, microbial community. In another preferred embodiment, the biodegradation habitat refers to soil, and the biodegradation habitat properties refer to at least one of temperature, composition (e.g. sand and / or clay content), pH, water content, nutrient concentration, microbial community, nitrogen content, water holding capacity, and enzyme environment. In another preferred embodiment, the biodegradation habitat refers to compost, and the biodegradation habitat properties refer to at least one of temperature, compost activity, pH, water content, humidity, compost maturity, compost composition, compost source, nutrient concentration, microbial community, solid content, water holding capacity, and enzyme environment. Generally, the habitat can also refer to a habitat for a standard test for determining biodegradability of a chemical material. For example, standard tests as defined by ISO 13432, ISO 14852, ISO 14855, ISO 17556, and OECD 301 also define specific habitats where biodegradation occurs. Thus, the provision of a biodegradation habitat can also include the provision of, e.g. via user input, a selection of one of the standard tests, wherein the biodegradation habitat properties then refer to the specific characteristics of the test, i.e. the test environment and thus the specific characteristics of the test habitat. Further, the habitat can also be defined by reference to the biodegradation of a chemical material or other reference chemical. In this case, the habitat can be provided by providing the reference and its biodegradation. In this case, the reference and its biodegradation indicate the biodegradation habitat properties. The microbial community can refer to microorganisms and / or bacteria and / or fungi. The microbial community can be indicative of the enzyme environment.

[0119] The method further comprises providing a biodegradation habitat, wherein the biodegradation habitat is indicative of habitat biodegradation habitat property values of biodegradation habitat properties influencing the biodegradation of the chemical material in the respective habitat. In particular, providing can refer to receiving the biodegradation habitat from a user input using, for example, a respective input unit. Further, providing can also refer to accessing a storage unit on which the biodegradation habitat has been stored. Further, providing can also refer to a pre-setting of the biodegradation habitat. For example, if the method is used in a very specific environment, which is only sensitive to one specific biodegradation habitat, the respective biodegradation habitat can be pre-set and, thus, does not have to be provided as a specific input. In addition, providing can also comprise receiving the habitat biodegradation habitat property values of the biodegradation habitat properties directly from other sources, for example, via a network connection, and providing the received habitat biodegradation habitat property values of the biodegradation habitat properties as the biodegradation habitat. The provided biodegradation habitat can refer to a general habitat, for example, to a wastewater habitat, wherein then the respective habitat biodegradation habitat property values of the biodegradation habitat properties of the habitat are already stored on a respective storage device which is accessible. However, the provided biodegradation habitat can also directly comprise the respective habitat biodegradation habitat property values of the biodegradation habitat for providing further specifications of the biodegradation habitat (e.g. marine benthic). Further, the providing of the biodegradation habitat can comprise providing a digital representation of the biodegradation habitat, wherein the digital representation can then be indicative of the respective habitat biodegradation habitat property values of the biodegradation habitat properties influencing the biodegradation of the chemical material in the respective habitat.

[0120] In embodiments, the decomposition product can refer to a part of the chemical material after the enzyme-induced denaturation of the chemical product. In embodiments, the initial decomposition product can refer to the decomposition product after a first step of the enzyme-induced denaturation of the chemical material. In embodiments, the residual decomposition product can refer to a decomposition product which is (substantially) inert to the enzyme-induced degradation of the chemical product in the biodegradation habitat. In embodiments, generating the decomposition product can refer to determining the decomposition product. In embodiments, providing the decomposition product can refer to providing a digital representation of the decomposition product.

[0121] In embodiments, the decomposition model can refer to a model relating the chemical material and the biodegradation habitat to the decomposition product. In particular, the biodegradation habitat can be indicative of an enzyme environment in the biodegradation habitat.

[0122] In embodiments, the decomposition model can be a data-driven model. The term “data-driven” is used here in order to emphasize that the model is mainly based on respective data inputs and not, for example, on intuition, personal experience, knowledge or a physico-chemical model.

[0123] Optionally, the decomposition model refers to a machine learning type model, which is based on known machine learning algorithms, such as neural networks, regression models, classification algorithms, etc. It has been found that for most applications in this context, in particular, regression models based on linear regression, random forest, boosting trees, lasso, ridge regression and MARS algorithms are suitable, while for classification models, in particular, random forest, logistic regression and SVM algorithms are suitable. Optionally, the decomposition model is based on a neural network algorithm. Generally, the decomposition model is parameterized during a training process, in which the physico-chemical properties are utilized together with the corresponding biodegradation habitat, indicative of the enzyme environment in the biodegradation habitat. Based on such a training data set specific to the biodegradation habitat, the respective parameters of the data-driven model can be determined using known training methods, such that the decomposition model is also able to determine decomposition products of chemical materials that are not part of the training data set.

[0124] In embodiments, the training data set can be obtained by the following method:

[0125] A sample of the biodegradation habitat is provided with a chemical material. In an example, the biodegradation habitat can be wastewater. The degradation of the polymer initiates the growth of microorganisms, which are fed by the biodegradation of the polymer. In an enrichment step, a part of the sample is re-fed with the polymer, and the process is repeated multiple times. This leads to a further increase of the population of microorganisms biodegrading the polymer. The decomposition products can be identified using analysis techniques suitable for identifying molecular bonds and structures (e.g. NMR, FTIR, GPC). The microorganisms can be analyzed using (DNA sequencing). From the microorganisms, enzymes related to biodegradation can be determined. By this training, data can be generated showing the relationship between chemical products, biodegradation decomposition products and enzymes. In an alternative, training data can be generated showing the relationship between chemical products, biodegradation decomposition products and microorganisms. In another alternative, the training data can show the relationship between breakable bonds in chemical materials, biodegradation decomposition products and microorganisms. In another alternative, the training data can show the relationship between breakable bonds in chemical materials, biodegradation decomposition products and enzymes. These relationships can be trained into the decomposition model by the training methods described above. The biodegradation decomposition products of the polymer can be referred to as initial decomposition products.

[0126] The method for obtaining training data can be applied repeatedly with the biodegraded breakdown products obtained in the previous biodegradation step. A sample of the habitat is provided with the breakdown products obtained in the previous biodegradation step (in this example, the initial breakdown products generated by the first degradation of the polymer). The degradation of the breakdown products obtained in the previous biodegradation step initiates the growth of microorganisms that are fed by the biodegraded breakdown products obtained in the previous biodegradation step. In the enrichment step, the sample is re-fed with the breakdown products obtained in the previous biodegradation step. This leads to a further increase of the population of microorganisms that biodegrade the products obtained in the previous biodegradation step. The subsequent breakdown products can be identified using analysis techniques suitable for identifying molecular bonds and structures (e.g. NMR, FTIR, GPC). The microorganisms can be analyzed using (DNA sequencing). From the microorganisms, enzymes related to biodegradation can be determined. By this training, data can be generated that show the relationship between the breakdown products obtained in the previous biodegradation step, the subsequent biodegraded breakdown products, and the enzymes. In an alternative, training data can be generated that show the relationship between the breakdown products obtained in the previous biodegradation step, the subsequent biodegraded breakdown products, and the microorganisms. In another alternative, the training data can show the relationship between breakable bonds in the breakdown products obtained in the previous biodegradation step, the subsequent biodegraded breakdown products, and the microorganisms. In another alternative, the training data can show the relationship between breakable bonds in the breakdown products obtained in the previous biodegradation step, the subsequent biodegraded breakdown products, and the enzymes. These relationships can be trained into the breakdown model by the training methods described above. These steps can be repeated until no further biodegradation is observed. Thereby, biodegraded breakdown products that cannot be further biodegraded in the habitat can be identified. These can be referred to as inert breakdown products.

[0127] In embodiments, the breakdown model can be an enzyme pathway model. The enzyme pathway model can be rule-based. Each reaction rule can be based on the ability of an enzyme to break down metabolic chemical materials and subsequent biodegraded breakdown products. In embodiments, the model can further include a database linking enzymes to the microorganisms that produce these enzymes. In embodiments, the enzyme pathway model can include a database linking the biodegradation habitat to the microorganisms in the biodegradation habitat, where the microorganisms produce enzymes. In embodiments, the enzyme pathway model can include a database linking the biodegradation habitat to enzymes.

[0128] Fully biodegradable can refer to a chemical material that can be completely mineralized into biomass, H2O, and CO2 under aerobic conditions or into biomass, H2O, CO2, and CH4 under anaerobic conditions.

[0129] The method allows determining whether a chemical material is biodegradable in a habitat based on the enzymes present in the habitat.

[0130] In embodiments, the method further comprises providing a biodegradation test method, wherein the provided biodegradation test method indicates a standardized biodegradation test method for experimentally determining biodegradation of a chemical material, wherein the enzyme environment is selected based on the provided biodegradation test method.

[0131] In embodiments, further comprising, wherein the biodegradation habitat refers to any one of a marine habitat, a wastewater habitat, a lake habitat, a compost habitat, an anaerobic habitat, or a soil habitat.

[0132] In embodiments, further comprising, wherein the biodegradation habitat refers to a marine habitat, and wherein the habitat descriptor refers to at least one of a salt concentration, a sediment type, an oxygen level, a location, a sample depth, a water temperature, a nutrient concentration, a pH, an environmental type, and an enzyme environment.

[0133] In embodiments, further comprising, wherein the biodegradation habitat refers to wastewater, and the habitat descriptor refers to at least one of a water temperature, a microbial community, a sludge concentration, a nutrient concentration, a pH, a test duration, and an enzyme environment.

[0134] In embodiments, further comprising, wherein the biodegradation habitat refers to soil, and the habitat descriptor refers to at least one of a temperature, a sand content, a pH, a moisture content, a nutrient concentration, a microbial community, and an enzyme environment.

[0135] In embodiments, further comprising, wherein the biodegradation habitat refers to compost, and the habitat descriptor refers to at least one of a temperature, a compost activity, a pH, a moisture content, a humidity, a compost maturity, a compost composition, a compost source, a nutrient concentration, a microbial community, and an enzyme environment.

[0136] In embodiments, further comprising, wherein the habitat property values of the habitat descriptor are stored in association with a respective geographic location, wherein the providing of the biodegradation habitat refers to providing a geographic location of the habitat, and retrieving the habitat property values of the geographic location from the storage device.

[0137] In embodiments, the decomposition model can be a data-driven model.

[0138] Using a data-driven model has the advantage that it does not require a full understanding of the complex reactions that lead to biodegradation. This saves time, as understanding the complex reactions that lead to biodegradation requires many experiments.

[0139] In embodiments, the decomposition model can be an enzyme pathway model.

[0140] Using an enzyme pathway model allows to determine the entire biodegradation pathway. It is thus possible to easily determine whether an inert breakdown product will be retained. Furthermore, it is possible to determine all breakdown products in the biodegradation process. This allows to assess the toxicology of all breakdown products.

[0141] In embodiments, providing a breakdown product can comprise providing an initial breakdown product. An initial breakdown product can be indicative of a first biodegradation step. This allows to use a simple model that is quickly developed, which does not require a large amount of training data, thus requiring less experimentation. In case of an enzyme pathway model, determining is more accurate and faster in determination, as it is not required to determine the entire pathway.

[0142] In embodiments, a subsequent breakdown product can be determined from a database. The database can comprise breakdown products and their further breakdown pathways. This allows a very fast determination of subsequent breakdown products.

[0143] In embodiments, the toxicology of a chemical material can be determined based on a breakdown product and an ecotoxicological model. This allows to determine the toxicology throughout the biodegradation process. BRIEF DESCRIPTION OF DRAWINGS

[0144] In the following, the present disclosure is further described with reference to the accompanying drawings. The same reference numbers in different drawings identify the same or similar elements, components and / or features.

[0145] Figure 1 Embodiments of a system comprising an apparatus for generating a biodegradation breakdown product of a chemical material are schematically and exemplarily shown,

[0146] Figure 2 A flowchart of a method for generating a breakdown product of a chemical material is schematically and exemplarily shown,

[0147] Figure 3 A flowchart of a method for training a biodegradation model for determining the biodegradability of a polymer is schematically and exemplarily shown,

[0148] Figure 4 An exemplary system for producing a chemical product is shown,

[0149] Figure 5 An enzyme pathway of biodegradation is schematically and exemplarily shown,

[0150] Figure 6 Output and input screens of an exemplary user interface are schematically and exemplarily shown.

[0151] The following embodiments are merely examples for implementing a method, system or application apparatus as disclosed herein and should not be seen as limiting.

[0152] Figure 1 An embodiment of the system 100 is schematically and exemplarily shown, which comprises a device 110 for generating a decomposition product of a chemical material based on a digital representation of the chemical material and a provided biodegradation habitat, which is indicative of an enzyme environment in the biodegradation habitat. Further, the system 100 can comprise a training device 130 for training a decomposition model utilized in the device 110, a database 140 on which generation results of decomposition products of chemical materials can be stored, and a production system 120 for producing a product, in particular a product comprising a chemical material, which can utilize the generated decomposition product for controlling.

[0153] The device 110 comprises a digital representation providing unit 111, a habitat providing unit 112, a model providing unit 113, a determination unit 114, and an optional output and / or control unit 115, which can be adapted to output the generated decomposition product and / or to provide a control signal for controlling a production process of the production system 120 based on the generated decomposition product.

[0154] The digital representation providing unit 111 is adapted to provide a digital representation indicative of a chemical material physical-chemical parameter of a chemical material, in particular of a polymer or a functional compound for which the decomposition product is to be generated. The digital representation providing unit 111 can refer to an input unit, for example, to which a user can input the respective digital representation. Further, the digital representation providing unit 111 can refer to or be part of a user interface allowing a user to interact with the device 110 and / or the database 140. However, the digital representation providing unit 111 can also refer to or be communicatively coupled to a storage unit on which the digital representation of the polymer has been stored. Generally, the digital representation can directly comprise the polymer physical-chemical parameters, which are indicative of parameters quantifying the physical-chemical properties of the respective polymer. However, instead of directly providing the physical-chemical parameters of the polymer, also a synthesis specification of the polymer can be provided. In this case, it is preferred that the digital representation providing unit 111 is further adapted to determine the polymer physical-chemical parameters from the synthesis specification. In particular, it is preferred that the digital representation providing unit 111 is adapted to identify the type and amount of the subgroups of the polymer from the synthesis specification and to determine the polymer physical-chemical parameters based on the identified type and amount of the subgroups. In particular, the digital representation providing unit 111 can be adapted to determine a respective subgroup physical-chemical parameter for each identified subgroup, for example, by accessing a database on which a plurality of most relevant subgroup respective physical-chemical parameters are stored. Then, the polymer physical-chemical parameters can be determined based on the subgroup subgroup physical-chemical parameters and, optionally, also based on the determined amount and type of the subgroups, for example, by a weighted average of the subgroup subgroup physical-chemical parameters. The digital representation providing unit 111 is then adapted to provide the digital representation comprising the polymer physical-chemical parameters to, for example, the determining unit 114.

[0155] The habitat providing unit 112 is adapted to provide a biodegradation habitat indicative of an enzyme environment in a biodegradation habitat. The habitat providing unit 112 can refer to an input unit, for example, into which a user can input the respective biodegradation habitat. For example, a user interface can be provided which allows a user to select from a plurality of predetermined biodegradation habitats. In a preferred embodiment, the habitat providing unit can be communicatively coupled to or can refer to a user interface which allows to indicate a geographical location, for example, by marking a location on a map, by indicating coordinates or providing a name of a region (e.g. a political or a geological region), wherein the habitat providing unit can then be adapted to provide the biodegradation habitat based on the geographical location. For example, if the geographical location indicates a specific sea area, like the North Sea or the Atlantic Ocean, the habitat providing unit can be adapted to determine a marine habitat as the biodegradation habitat.

[0156] In general, a biodegradation habitat indicates a habitat property value of a habitat descriptor influencing the biodegradation of a chemical material in the respective habitat. In particular, a habitat property indicates an environmental characteristic of a habitat, e.g. for a marine habitat, the salt concentration can strongly influence the biodegradation of a polymer in the marine habitat. In general, the chemical influence of a habitat property on a polymer can be important for the application since decomposition products are generated. Thus, the biological influence of a habitat property on a habitat, in particular on the microbial population and / or enzymes of a habitat, can be provided by a habitat providing unit. The habitat providing unit can refer to an input unit, for example, into which a user can input a respective biodegradation habitat by inputting enzymes and / or microorganisms producing enzymes in the biodegradation habitat.

[0157] The model providing unit 113 is adapted to provide a decomposition model based on the provided biodegradation habitat. In particular, it is preferred that the model providing unit 113 is adapted to select a decomposition model from a plurality of decomposition models already stored on a database. For example, the decomposition models can be trained with respect to training data corresponding to one or more specific biodegradation habitats indicating enzymes and / or microorganisms in the biodegradation habitat. These specific biodegradation habitats can be defined with respect to habitat property values or value ranges defining for which biodegradation habitat a respective decomposition model is suitable. For example, a look-up table can be provided allowing the model providing unit to select which of the decomposition models is appropriate based on the biodegradation habitat, e.g. based on the habitat property values of the biodegradation habitat. However, the model providing unit 113 can also comprise or can refer to an input unit into which the decomposition model can be received, e.g. by a user selection or user input indicating which biodegradation model should be used.

[0158] The decomposition model can be an enzyme pathway model or a data-driven model. The data-driven model can relate a chemical material and a biodegradation habitat to a decomposition product. In particular, the data-driven model can be parameterized based on a chemical material, a biodegradation decomposition product and an enzyme. In an alternative, the data-driven model can be parameterized based on a chemical product, a biodegradation decomposition product and a microorganism. In a further alternative, the data-driven model can be parameterized based on a breakable bond in a chemical material, a biodegradation decomposition product and a microorganism. In a further alternative, the data-driven model can be parameterized based on a breakable bond in a chemical material, a biodegradation decomposition product and an enzyme.

[0159] In a preferred embodiment, the data-driven model can refer to a machine learning model, e.g. utilizing an algorithm based on a regression model or an algorithm based on a classifier model. The algorithm based on a regression model can be based on any one of a neural network algorithm, a linear regression algorithm, a LASSO algorithm, a ridge regression algorithm, a MARS algorithm, a random forest algorithm and a boosting tree algorithm. The algorithm based on a classifier model can be based on any one of a random forest algorithm, a logistic regression algorithm and a SVM algorithm. The inventors have found that for most applications, in particular, algorithms based on linear regression, random forest, neural network and MARS are suitable.

[0160] For example, the decomposition model can be trained utilizing the training device 130. In particular, the training device 130 comprises a training data providing unit 131 for providing training data for training the data-driven biodegradation model.

[0161] Further, the training device 130 can comprise a model providing unit 132 adapted to provide a data-driven trainable decomposition model, e.g. a decomposition model comprising parameters which can be set during a training process for training the decomposition model. For example, the trainable decomposition model can already be stored on a storage unit, which the model providing unit 132 can access for providing the model. Further, the training device 130 can comprise a training unit 133 for training the provided data-driven decomposition model based on the provided training data. In particular, the training can refer to changing the parameters of the decomposition model based on the respective training data until the decomposition model is adapted to generate the decomposition product chemical material based on the digital representation. In general, any known training algorithm for training a data-driven, in particular machine learning based, model can be utilized.

[0162] Then, the training device 130 can comprise a trained model providing unit 134 adapted to provide the trained decomposition model to, e.g., a storage unit on which the trained decomposition model is stored for different biotopes and / or different types of chemical materials, respectively. However, the trained model providing unit 134 can also be adapted to provide the trained decomposition model directly to, e.g., the decomposition model providing unit 113 of the device 110.

[0163] In all cases, the decomposition model providing unit 113 is then adapted to provide a suitable trained decomposition model to the property determining unit 114. The generating unit 114 can then utilize the decomposition model and the provided digital representation to generate a decomposition product. In particular, the generating unit 114 can be adapted to utilize the polymer physico-chemical parameters indicated by the digital representation as input to a decomposition model, which has been trained as described above, to then provide a determination of a decomposition product for which the model has been trained as output. An output unit, e.g. a display, can then be adapted to output the generated decomposition product. However, the output unit can additionally or alternatively be adapted to provide the decomposed product to the database 140 for storing the chemical material in association with the generated decomposition product for future use.

[0164] Optionally, the device 110 can comprise a biodegradability determining unit 117 adapted to determine a biodegradability of the chemical material based on the decomposition product. In an alternative, a data-driven biodegradation model can be provided by the database 140. The data-driven biodegradation model can be parameterized based on the decomposition product and its respective biodegradability or the respective biodegradability of the chemical material. The biodegradability of the chemical material can be determined based on the decomposition product and the data-driven biodegradation model. In an alternative, the decomposition model can be an enzyme pathway model. The biodegradability determining unit can then be adapted to determine the biodegradability of the decomposition product or to determine the biodegradability based on the decomposition product if inert decomposition products remain in the pathway.

[0165] The biodegradability determining unit can be coupled to the output and / or control unit 115. The biodegradability of the chemical material can then be provided via the output unit 115.

[0166] Optionally, the device 110 can comprise an ecotoxicology determining unit 118 adapted to determine a toxicity of the decomposition product or to determine a toxicity of the chemical material based on the decomposition product. In an alternative, a data-driven ecotoxicology model can be provided by the database 140. The data-driven ecotoxicology model can be parameterized based on the decomposition product and its respective toxicity. The toxicity of the chemical material can be determined based on the decomposition product and the data-driven ecotoxicology model. In an alternative, the ecotoxicology model can be an enzyme pathway model describing the metabolism of the decomposition product.

[0167] The ecotoxicology determining unit 118 can be coupled to the output and / or control unit 115. The biodegradability or the ecotoxicology of the chemical material can then be provided via the output unit 115.

[0168] Optionally, the device 110 can comprise a control unit 115 adapted to provide a control and / or monitoring signal based on the determined biodegradability and / or toxicology to control a production process of the production system 120. In particular, it is preferred that the control unit 115 is adapted to receive a target biodegradability and / or a target toxicology of the polymer, to compare the received target biodegradability and / or toxicology with the determined biodegradability and / or toxicology, and to provide a control and / or monitoring signal depending on the comparison, optionally a control and / or monitoring signal indicating a use or production of the chemical material such as the polymer for which the biodegradability and / or toxicology has been determined. Further, the control and / or monitoring signal can indicate a machine executable synthesis specification of the chemical material such as the polymer for which the biodegradability and / or toxicology has been determined, when the comparison result is that the determined biodegradability is within a predetermined range around the target biodegradability and / or the comparison result is that the determined toxicology is within a predetermined range around the target toxicology. However, the control unit 115 can also be adapted to control and / or monitor a production process of another chemical material based on the determined biodegradability and / or toxicology, for example to provide a control signal indicating a machine executable synthesis specification of another chemical material utilizing or comprising the respective chemical material. Further, the control unit 115 can provide a control and / or monitoring signal to control and / or monitor a habitat for biodegrading the polymer, for example in a waste management facility. For example, a target biodegradability can be met for a particular habitat descriptor and the control unit 115 can then be adapted to provide a control signal to control the facility in order to meet these habitat property values.

[0169] Figure 2 A flow chart of a method for generating a decomposition product of a chemical material, in particular a polymer or a functional compound, is schematically and exemplarily shown.

[0170] Method 200 includes a first step 210 of providing a digital representation of a chemical material. Specifically, providing the digital representation in this step can be implemented according to the principles described above with respect to the digital representation providing unit 111. Additionally, in step 220, a biodegradable habitat can be provided, containing habitat property values ​​indicating habitat descriptors affecting the biodegradation of the chemical material in a corresponding habitat. Specifically, biodegradable habitat properties indicating the microbial environment and / or enzymes can be provided. Again, for this step 220, the principles described, for example, with respect to habitat providing unit 112 can be applied. Furthermore, in step 230, a decomposition model suitable for determining the decomposition products of the chemical material based on the digital representation is provided. As discussed in more detail above, the provision of the decomposition model can also refer to the selection of a decomposition model based on the provided biodegradable habitat. Moreover, the decomposition model is a data-driven model parameterized with respect to the biodegradable habitat, such that the decomposition model can determine the decomposition products of the chemical material based on the digital representation. Generally, steps 210, 220, and 230 can be performed in any order, or even simultaneously. In the subsequent step 240, decomposition products can be generated based on the provided digital representation of the chemical material and the decomposition model. In optional step 250, the decomposition products can then be provided, for example, to a user interface, so that the decomposition products of the identified chemical material can be displayed on a screen. In optional step 251, as referenced... Figure 1 The determination of the biodegradation of the chemical material. In optional step 252, as per [reference to...] Figure 1 The toxicology of chemical materials and / or decomposition products is determined in more detail.

[0171] However, in step 250, the method may additionally or alternatively include generating control and / or monitoring signals that allow control and / or monitoring of the production process of a product (e.g., a chemical material and / or a product comprising a chemical material), as described in more detail above.

[0172] Figure 3 A flowchart illustrating, and exemplarily demonstrating, is shown for a method of training a data-driven decomposition model, such as one relating to... Figure 2 The methods discussed are used in 200.

[0173] Generally speaking, method 300 can be, for example, from the perspective of... Figure 1 The training device 130 described herein is executed by a corresponding unit. Method 300 includes a step 310 of providing training data for training a data-driven decomposition model. The training data includes a) a digital representation of various chemical materials, and b) decomposition products associated with each training chemical material in a corresponding biodegradation habitat indicating an enzymatic environment in the biodegradation habitat. The training data may be performed according to the above description regarding... Figure 1The described training data providing unit 131 describes principles to provide. The method further comprises a step 320 of providing a data-driven trainable decomposition model, for example a machine learning based decomposition model, like a neural network. In general, step 310 and step 320 can be performed in any order, or even simultaneously. The method 300 then further comprises a step 330 of training the provided data-driven decomposition model based on the provided training data, for example by changing parameters in the data-driven trainable decomposition model, such that the trained decomposition model is adapted to generate decomposition products of a chemical material based on a digital representation of the chemical material. In step 340, the trained decomposition model can then be provided, for example by storing the trained biodegradation model on a storage device, or by providing the trained decomposition model directly to the device 130, as described with respect to Figure 1

[0174] Figure 4 An exemplary system 700 for producing a chemical product based on a synthesis recipe generated according to the present application is shown.

[0175] In this example, the system comprises a user interface 710 and a processor 720 associated with a control unit 740. The user interface 710 and the processor 720 can be associated with or implemented according to the above described principles, in particular can be adapted to perform a computer implemented method to determine a target polymer and / or a synthesis recipe based on a determined biodegradability, as described above. The control unit 740 is for example configured to receive control data generated according to the present application as described above, in particular to receive control data generated based on a synthesis recipe for a polymer having a target biodegradability. In this example, the control data is provided by a database 730, however in other examples, the control data can also be provided by a server or any other computing unit for distributing data. Containers 750, 752 each contain a component of a chemical product, for example a pre-polymer, a catalyst, etc. Typically, there are more than two containers, however, in this example, only two are shown for the purpose of illustration. Valves 760, 762 are associated with the containers 750, 752. Based on the synthesis recipe, the valves 750 and 752 can be controlled to incorporate the appropriate amount of each component into a reactor 770. The motor 800 of a mixer 780 can also be controlled by the control unit according to the synthesis recipe. An optional heater 790 can also be controlled according to the synthesis recipe. Finally, an outlet valve 810 in fluid communication with the reactor can be controlled by the control unit to provide the chemical product to a container or a test system 820.

[0176] Figure 5 ​The biodegradation pathway of molecule 500 (here N-propyl-1,3-propanediamine) is schematically and exemplarily shown. The enzymatic pathway is governed by enzyme I 510 and enzyme II 520. Enzyme I induces a dissimilation reaction 530, thereby producing a first primary decomposition product 540. Enzyme 2 induces a second dissimilation reaction 550, thereby producing a second primary decomposition product 560. The second primary decomposition product can then be decomposed by enzyme IV, wherein enzyme IV induces a dissimilation reaction, thereby producing a residual decomposition product 570, which in this example can not be further biodegradable. Thus, molecule 500 is not fully biodegradable. The first primary decomposition product 540 can be further decomposed via enzyme III, thereby producing a secondary decomposition product 580. Enzymes V and VI can then further decompose the secondary decomposition product to generate decomposition products 585 and 590.

[0177] Figure 6 An exemplary and schematic output screen is shown on the right side of Fig. 5. In this case, the output screen provides the result of the generation of the decomposition products of the chemical product and the biodegradation or decomposition model used on the input screen defined for the habitat. For this example, the result further indicates that the chemical material is not biodegradable and that the biodegradation or decomposition products are toxic.

[0178] In this example, an input screen is shown on the left side. The input screen allows to define the chemical material for which the decomposition products shall be generated. In this case, the chemical material is n-propyl-1,3-propanediamine. In this example, the input screen allows to input which application properties shall be determined, in this case biodegradability and toxicology. Additional application properties can be determined, for example, based on a respective prediction model for the respective additional application property or by any other known method. Furthermore, the input screen can allow to input a type of biodegradation habitat indicating the enzyme environment in the biodegradation habitat. However, if the habitat can be derived from other information, for example, in this case from the selected measurement method for the biodegradability which is only applicable for wastewater, this can also be omitted. In general, the input can also refer to further information, for example, defining habitat property values, intended applications, measurement methods, etc. The user interface further comprises an output for displaying the decomposition products. In this example, the entire enzymatic pathway of the decomposition process is displayed. For this example, it can be shown that a good prediction accuracy can be achieved when utilizing descriptors relating to the molar weight of the polymer, descriptors relating to the amount of the subgroup and descriptors relating to the hydrophilicity of the polymer as polymer descriptor types. The values of such polymer descriptors can then be determined according to the above principles for defining the polymer. Figure 6 An exemplary output screen is shown on the right side of Fig. 5. In this case, the output screen provides the result of the generation of the decomposition products of the chemical product and the biodegradation or decomposition model used on the input screen defined for the habitat. For this example, the result further indicates that the chemical material is not biodegradable and that the biodegradation or decomposition products are toxic.

[0179] The present disclosure is also described in connection with preferred embodiments and examples. However, alterations and variations to the disclosed embodiments are possible, as will be appreciated by those of ordinary skill in the art, in light of the teachings of the present disclosure and the detailed description of the preferred embodiments. It is therefore intended that the present disclosure be viewed in all its aspects as illustrative only and not as restrictive.

[0180] Any steps presented herein can be performed in any order. The methods disclosed herein are not limited to the specific order of the steps. Nor is it required that different steps are performed in specific locations of a distributed system or in specific computing nodes, i.e. each step can be performed at different computing nodes using different equipment / data processing.

[0181] As used herein, "determining" also includes "initiating or causing a determination", "generating" also includes "initiating and / or causing a generation", and "providing" also includes "initiating or causing a determination, generation, selection, sending and / or receiving". "Initiating or causing an action to be performed" includes any processing signal that triggers a computing node or device to perform the respective action.

[0182] In the claims, as well as in the specification above, all transitional phrases such as "comprising," "including," "carrying," "having," "containing," "holding," "composed of," and the like are to be understood to be open-ended, i.e., to mean including but not limited to. Only the transitional phrases "consisting of and "consisting essentially of shall be closed or semi-closed transitional phrases, respectively, in that a claim containing these transitions phrases shall be construed to mean that the listed steps and / or elements must be present for the claim to be satisfied, and that no additional steps or elements can be present other than those specifically recited.

[0183] A single unit or device can fulfill the functions of several items recited in the claims. The mere fact that certain measures are recited in mutually different dependent claims does not indicate that a combination of these measures cannot be used to advantage.

[0184] The procedures performed by one or several units or devices, such as providing physico-chemical parameters and biodegradation models of functional compounds, determining biodegradability, providing biodegradability, etc. can be performed by any other number of units or devices. These processes can be implemented as program code means of a computer program and / or as dedicated hardware.

[0185] A computer program product can be stored / distributed on a suitable medium, such as an optical storage medium or a solid-state storage medium supplied together with or as a part of other hardware, but can also be distributed in other forms, such as via the Internet or other wired or wireless telecommunication systems.

[0186] Any of the units described herein can be processing units that are part of a classical computing system. The processing units can include general purpose processors and can also include field programmable gate arrays (FPGAs), application specific integrated circuits (ASICs), or any other specialized circuitry. Any memory can be physical system memory, which can be volatile, nonvolatile, or some combination of the two. The term“memory” can include any computer-readable storage media. If the computing system is distributed, the processing and / or memory capabilities can be distributed as well. The computing system can include a number of structures that are“executable components.” The term“executable component” is a structure that is well understood in the computing arts as a structure that can be software, hardware, or a combination thereof. For example, when implemented in software, the structure of the executable component can include a software object, routine, method, etc. that can be executed on the computing system. This can include an executable component in the heap of the computing system or on a computer-readable storage medium. The structure of the executable component can exist on a computer-readable medium as described above such that when the structure is interpreted by one or more processors of a computing system (e.g., by a processor thread), the computing system performs functions. Such a structure can be directly computer-readable by a processor, for example, as is the case when the executable component is binary, or it can be structured such that it is interpretable and / or compilable, whether in a single stage or in multiple stages, to generate such binary that is directly interpretable by the processor. In other instances, the structure can be hard-coded or hard-wired logic gates that are in hardware, such as exclusively or nearly exclusively implemented within a field programmable gate array (FPGA), an application specific integrated circuit (ASIC), or any other specialized circuitry. Thus, the term“executable component” is a term of art for a structure that is well understood by those having ordinary skill in the computing arts, whether implemented in software, hardware, or a combination. Any of the embodiments herein are described with reference to actions performed by one or more processing units of a computing system. If such actions are implemented in software, the one or more processors direct the operation of the computing system in response to the computer-executable instructions that constitute an executable component. The computing system can also contain communication channels that allow the computing system to communicate with other computing systems over, for example, a network. A“network” is defined as one or more data links that enable the transport of electronic data between computing systems and / or modules and / or other electronic devices. When information is transferred or provided over a network or another communications connection (either hardwired, wireless, or a combination of hardwired or wireless) to a computing system, the computing system properly views the connection as a transmission medium. Transmission media can include a network and / or data links which can be used to carry desired program code means in the form of computer-executable instructions or data structures and which can be accessed by a general purpose or special purpose computing system or a combination.While not all computing systems require a user interface, in some embodiments, the computing system includes a user interface system for interacting with a user. The user interface acts as an input or output mechanism for the user, for example, via a display.

[0187] Those skilled in the art will appreciate that at least some aspects of the application are practiced in a network computing environment with many types of computing system configurations, including, personal computers, desktop computers, laptop computers, message processors, hand-held devices, multi-processor systems, microprocessor-based or programmable consumer electronics, network PCs, minicomputers, mainframe computers, mobile telephones, PDAs, pagers, routers, switches, datacenters, wearable devices such as eyewear, and the like. The application is also practiced in distributed system environments where local and remote computing system, which are linked through a network, wirelessly or by a combination thereof, perform tasks using local or remote memory storages. In a distributed system environment, program modules can be located in both local and remote memory storage devices.

[0188] Those skilled in the art will further appreciate that at least some aspects of the application are practiced in a cloud computing environment. Cloud computing environments can be distributed, although this is not required. When distributed, cloud computing environments can be distributed internationally within an organization and / or have components possessed across multiple organizations. In this description and the following claims, "cloud computing" is defined as a model for enabling on-demand network access to a shared pool of configurable computing resources (e.g., networks, servers, storage, applications, and services). The definition of "cloud computing" is not limited to any of the other numerous advantages that can be obtained from such a model when deployed as described herein. The computing systems illustrated in the figures can include various components or functional blocks, which can implement various embodiments disclosed herein as explained. The various components or functional blocks can be implemented on local computing systems or can be implemented on distributed computing systems including elements residing in the cloud or implementing aspects of cloud computing. The various components or functional blocks can be implemented as software, hardware, or a combination of software and hardware. The computing systems illustrated in the figures can include more or less components than shown in the figures, and some of the components can be combined in the environment as warranted.

[0189] Any disclosure and embodiments described herein relate to the above-listed methods, systems, devices, computer program elements, and vice versa. Advantageously, the benefits provided by any embodiment and example apply equally to all other embodiments and examples, and vice versa.

[0190] All terms and definitions used herein are to be interpreted broadly and have their general meaning.

Claims

1. A computer-implemented method for generating decomposition products of chemical materials, the method comprising the following steps: -Provide the target chemical materials; - Provide a biodegradable habitat, wherein the biodegradable habitat indicates the enzyme environment within the biodegradable habitat; - Provide a decomposition model that correlates chemical materials and the biodegradable habitat with decomposition products; - Generate decomposition products based on the provided target chemical materials and the decomposition model; - Provide the decomposition products.

2. The method of claim 1, wherein the method further comprises providing a biodegradation testing method, wherein the provided biodegradation testing method indicates a standardized biodegradation testing method for experimentally determining the biodegradation of chemical materials, wherein the enzyme environment is selected based on the provided biodegradation testing method.

3. The method according to any one of the preceding claims, wherein the biodegradable habitat refers to any one of a marine habitat, a wastewater habitat, a lake habitat, a compost habitat, an anaerobic habitat, or a soil habitat.

4. The method according to claim 3, wherein the biodegradable habitat refers to a marine habitat, and wherein the habitat descriptor refers to at least one of salt concentration, sedimentation type, oxygen level, location, sample depth, water temperature, nutrient concentration, pH value, environment type, and the enzyme environment.

5. The method of claim 3, wherein the biodegradable habitat refers to wastewater, and the habitat descriptor refers to at least one of water temperature, microbial community, sludge concentration, nutrient concentration, pH value, test duration, and the enzyme environment.

6. The method of claim 3, wherein the biodegradable habitat refers to soil, and the habitat descriptor refers to at least one of temperature, sand content, pH value, moisture content, nutrient concentration, microbial community, and enzyme environment.

7. The method according to claim 3, wherein the biodegradable habitat refers to compost, and the habitat descriptor refers to at least one of temperature, compost activity, pH value, moisture content, humidity, compost maturity, compost composition, compost source, nutrient concentration, microbial community, and enzyme environment.

8. The method according to any one of the preceding claims, wherein the habitat property values ​​of the habitat descriptor are stored in association with a corresponding geographic location, wherein the provision of the biodegradable habitat refers to providing the geographic location of the habitat and retrieving the habitat property values ​​of the geographic location from a storage device.

9. The method according to any one of the preceding claims, wherein the decomposition model is a data-driven model.

10. The method of claim 9, wherein the decomposition model is trained based on historical measurement data related to the biodegradation process and / or the habitat of the biodegradation process.

11. The method of claim 9 or 10, wherein the training data may include a representation of the chemical material, a representation of the habitat in which the chemical material is exposed, and one or more segments of the chemical material measured at one or more time intervals.

12. The method according to any one of claims 1 to 8, wherein the decomposition model can be an enzyme pathway model.

13. The method according to any one of the preceding claims, wherein the toxicology of the chemical material is determined based on an ecotoxicological model that associates the decomposition products with their toxicology.

14. An apparatus for generating decomposition products of a target chemical material, wherein the apparatus (110) comprises: - A digital representation providing unit (111) is used to provide the chemical material. - Habitat providing unit (112), the habitat providing unit being used to provide a biodegradable habitat, wherein the biodegradable habitat indicates the enzyme environment in the biodegradable habitat. - A model providing unit (113) is used to provide a decomposition model habitat, wherein the biodegradation model is adapted to generate decomposition products of chemical materials in a corresponding biodegradation habitat, wherein the biodegradation model is a data-driven model or an enzyme pathway model, and - Generation unit (114), the generation unit is used to generate the decomposition products of the chemical material based on the decomposition model, the provided biodegradable habitat and the chemical material.

15. A computer program element having instructions that, when executed on a processing device, are configured to perform the steps of the method according to any one of claims 1 to 13.

Images