Formation of degradation products in biodegradation

Abstract

A computer-based method for generating decomposition products of a chemical material, comprising the steps of: providing a target chemical material; providing a biodegradable habitat that exhibits an enzymatic environment in the biodegradable habitat; providing a decomposition model that associates the chemical material and the biodegradable habitat with decomposition products; generating decomposition products based on the provided target chemical material and decomposition model; and providing the decomposition products.

Description

Technical Field

[0001] Description Technical Field The present disclosure relates to methods, apparatuses, and computer program products for generating or measuring an index of biodegradability of chemical materials. Further, the present disclosure relates to training methods, training apparatuses, and training computer programs for training data-driven biodegradation or decomposition models suitable for methods, apparatuses, and computer program products for generating or measuring an index of biodegradability of chemical materials. Further, the present disclosure relates to methods and apparatuses for generating target synthesis specifications of chemical materials. Further, the present disclosure relates to methods, apparatuses, and computer program products for generating decomposition products or data related to decomposition products of chemical materials or molecules.

Background Art

[0002] Technical Background The development of new chemical materials tailored to application requirements is a major challenge in the modern chemical industry. In recent years, there have also been additional requirements related to the environmental impact of chemical products throughout their life cycle. One important aspect of environmental impact is the prevention of waste accumulation, and if chemical materials are biodegradable, waste can be avoided. Therefore, chemical materials are developed considering not only their technical applications but also their biodegradability characteristics. Biodegradability is a physicochemical property of chemical products. The biodegradability of chemical materials can vary depending on the habitat environment in which the chemical materials are placed.

Summary of the Invention

Means for Solving the Problems

[0003] Summary In one aspect, the present disclosure relates to a method implemented by a computer for generating decomposition products of a chemical material, the method comprising: - providing a target chemical material; - providing a biodegradable habitat environment that indicates an enzyme environment in the biodegradable habitat environment. - A step of providing a degradation model that relates chemical materials and biodegradable habitats to degradation products. - A step of generating degradation products according to the biodegradable habitat, based on the provided target chemical material, provided in the degradation model. - Step of providing decomposition products Includes.

[0004] In one aspect, the Disclosure relates to a computer-based method for generating biodegradation data relating to the degradation products of a chemical material, wherein the degradation products relate to fragments of the chemical material in the at least partial degradation of the chemical material, and the method is - Steps to provide digital representations related to chemical materials, - A step of providing a digital representation related to a biodegradable habitat, wherein the digital representation of the biodegradable habitat may relate to the microbial composition of the biodegradable habitat, for example, including an enzymatic environment containing at least one microbial community, or including one or more enzymes, one or more bacteria, one or more algae and / or one or more fungi. - A step of providing at least one degradation model configured to map digital representations related to chemical materials to biodegradation data related to degradation products, in accordance with digital representations related to biodegradable habitats. - A step of generating biodegradation data related to degradation products, particularly in accordance with digital representations related to biodegradable habitats, by providing digital representations related to chemical materials to the degradation model. - Steps to provide biodegradation data related to degradation products. Includes.

[0005] In another aspect, the Disclosure relates to a computer-based method for generating or measuring an index of the biodegradability of a chemical material, the method being: - Step of providing chemical materials, - A biodegradable habitat, the step of providing a biodegradable habitat that exhibits an enzymatic environment in a biodegradable habitat, - A step of providing a degradation model that relates chemical materials and biodegradable habitats to degradation products. - A step of generating decomposition products based on the provided target chemical material and decomposition model, - Step of providing decomposition products, - A step of providing a biodegradation model that correlates the biodegradability of degradation products with an indicator of biodegradability. - A step of determining an indicator of the biodegradability of a chemical material based on a biodegradation model and degradation products. - Steps to provide an indicator of biodegradability Includes.

[0006] In another aspect, the present disclosure relates to an apparatus for generating or measuring an indicator of the biodegradability of a chemical material, the apparatus is - A material supply interface configured to provide chemical materials. - A biodegradable habitat, configured to provide a biodegradable habitat that exhibits an enzymatic environment within the biodegradable habitat. - A model providing interface configured to provide a degradation model that associates chemical materials and biodegradable habitats with degradation products. - A degradation product generator configured to produce degradation products based on the provided target chemical material and the biodegradation of the habitat provided in the degradation model, - Output interface configured to provide decomposition products, - A biodegradation model providing interface configured to provide a biodegradation model that correlates the biodegradability of degradation products with an indicator of biodegradability. - A determination device configured to determine an index of biodegradability of a chemical material based on a biodegradation model and degradation products. - Biodegradability output interface configured to provide an indicator of biodegradability Includes.

[0007] In another aspect, the present disclosure relates to an apparatus for generating or measuring an indicator of the biodegradability of a chemical material, the apparatus comprising the following steps: - A material supply interface configured to provide chemical materials. - A biodegradable habitat, and a habitat provision interface configured to provide a biodegradable habitat that exhibits an enzymatic environment in the biodegradable habitat, - A model providing interface configured to provide a degradation model that associates chemical materials and biodegradable habitats with degradation products. - A generator configured to produce degradation products based on the provided target chemical material and degradation model. - A decomposition product output interface configured to provide decomposition products. - A biodegradability model providing interface configured to provide a biodegradation model that correlates the biodegradability of degradation products with an indicator of biodegradability. - A determination device configured to determine an index of biodegradability of a chemical material based on a biodegradation model and degradation products. - Biodegradability output interface configured to provide an indicator of biodegradability Includes.

[0008] In another aspect, the present disclosure relates to an apparatus for producing degradation products, the apparatus is - A digital representation provision unit for providing chemical materials, - A habitat provisioning unit for providing a biodegradable habitat, wherein the biodegradable habitat represents an enzymatic environment in the biodegradable habitat, and the habitat provisioning unit represents the biodegradable habitat. - A model providing unit for providing decomposition model habitats, wherein the biodegradation model is adapted to produce decomposition products of chemical materials in each biodegradation habitat, and the biodegradation model is a data-driven model or an enzyme pathway model, and the model providing unit - Based on the decomposition model, the provided biodegradable habitat and chemical materials, a production unit for generating decomposition products of chemical materials and Includes.

[0009] In one aspect, the present disclosure relates to an apparatus for generating biodegradation data related to decomposition products of chemical materials, where the decomposition products are related to fragments of the chemical materials upon at least partial decomposition of the chemical materials, and the apparatus includes the following steps: - A material providing interface configured to provide a digital representation related to the chemical material, - A habitat providing interface configured to provide a digital representation related to a biodegradation habitat, where the digital representation of the biodegradation habitat may relate to, for example, an enzymatic environment including at least one microbial community or the microbial composition of the biodegradation habitat including one or more enzymes, one or more bacteria, one or more algae, and / or one or more fungi, - A model providing interface configured to provide at least one decomposition model configured to map the digital representation related to the chemical material to biodegradation data related to the decomposition products according to the digital representation related to the biodegradation habitat, - A generation interface configured to generate biodegradation data related to the decomposition products by providing the digital representation related to the chemical material to the decomposition model, particularly according to the digital representation related to the biodegradation habitat, - An output interface configured to provide the biodegradation data related to the decomposition products and includes.

[0010] In another aspect, what is disclosed is a method implemented by a computer for providing biodegradation data such as decomposition products, at least one target biodegradability index and / or at least one ecotoxicity index as disclosed herein, and for generating, particularly, a target synthesis specification for the production of chemical materials and / or monitoring and / or controlling the production of chemical materials by selecting one or more chemical materials based on the generation of the decomposition products.

[0011] In another aspect, the present disclosure relates to an interface device for providing an interface, and the interface device - An input interface unit for receiving, via a user interface, chemical materials and a living environment as inputs, and providing a biodegradable living environment indicating the enzyme environment in the received chemical materials and biodegradable living environment - A result interface for providing, via a user interface, to a user the resulting degradation products of chemical materials, the result being received from a device for generating the degradation products comprising.

[0012] In one aspect, the present disclosure relates to an interface method for providing an interface, the interface method comprising - receiving, via a user interface, chemical materials and a biodegradable living environment as inputs, and providing the received digital representation and living environment to a processor executing the method disclosed herein - providing, via a user interface, to a user the resulting degradation products of chemical materials, the result being received from a processor executing the method disclosed herein comprising.

[0013] In yet another aspect, the present 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 method of the present disclosure or are configured to be performed by the apparatus of the present disclosure.

[0014] Embodiments Any disclosure, embodiment, and example described herein relates to the methods, systems, apparatuses, chemical products, and computer elements described above and below. Advantageously, the benefits provided by any of the embodiments and examples apply equally to all other embodiments and examples.

[0015] By generating degradation products, the biodegradation process that chemical materials will undergo in a particular habitat can be more reliably monitored in the design of the polymer. In particular, by generating degradation products, the ecotoxic properties during the biodegradation process can be determined even at intermediate stages of fragmentation, and the biodegradability of a chemical material can be determined based on the degradation products.

[0016] Chemical materials may contain any chemical molecules suitable for biodegradation in biodegradable habitats or to be tested for biodegradation in biodegradable habitats. Chemical materials may contain polymers or small molecules. Chemical materials may contain polymers or functional chemical compounds.

[0017] In one embodiment, a chemical material may refer to a product obtained by a chemical production process. A chemical production process may refer to a process that includes one or more chemical reactions. A chemical material may include raw materials. A chemical material may include a chemical material produced by reacting at least two raw materials. A chemical material may include components. A chemical material may include component assemblies. A chemical material may include final products. A chemical material may include a natural chemical material. A natural chemical material may include any chemical material produced by nature without human interaction or intervention, i.e., any untreated chemical material found in nature, such as plants, microorganisms, animals, the earth and the sea, or any chemical material found in nature and extracted using a process that does not alter its chemical composition. A natural chemical material may include biological preparations such as enzymes, as well as naturally occurring inorganic or organic chemical materials. A natural chemical material may be separated and purified before use, or may be used in an unseparated and / or unpurified form. A chemical material may be a synthetic chemical material. A synthetic chemical material may include a chemical material produced by human interaction or intervention. Synthetic chemical materials can be produced using the same or different chemical reactions that exist in nature.

[0018] A chemical material may be any inorganic or organic chemical material obtained by an inorganic and / or organic chemical reaction. Inorganic and organic chemical reactants may be natural or synthetic chemical materials. A chemical material may comprise one or more polymers. A chemical material may comprise one or more chemical compounds. In one embodiment, a chemical material may refer to an organic chemical compound. A chemical material may refer to one or more polymers and / or one or more functional chemical compounds. A chemical reaction may comprise any chemical reaction commonly known in the art in which reactants are converted into one or more different chemical materials. A chemical reaction may involve the use of catalysts, enzymes, bacteria, etc., to achieve the chemical reaction between reactants. A chemical material may be characterized by at least one functional group. The functional group may be at least one of the following: alkyl group, alkenyl group, alkynyl group, phenyl group, carbonyl group, ketone group, aldehyde group, hydroxyl group, haloformyl group, ester group, carboxylate group, halo group, carboxyl group, peroxy group, carbolokkyl group, hydroperoxyl group, ether group, acetal group, hemiacetal group, hemiketal group, ketal group, carboxylic acid anhydride group, carboxamide group, amidine group, amine group, ketamine group, aldimine group, imide group, cyanate group, azo group, nitrite base, nitrate base nitro group, nitrile group, sulfide group, thiol group, sulfinyl group, sulfonyl group, sulfo group, thiocyanate group, thionoester group, thiolester group, phosphino group, phosphono group, phosphate group, or any combination thereof.

[0019] Biodegradability indices may relate to quantities that characterize the time evolution of the biodegradation process. Biodegradability characteristics may relate to measured quantities that characterize the time evolution of the biodegradation process. Biodegradability characteristics may include reference quantities measured under reference measurement conditions. Reference quantities and reference measurement conditions may be provided by OECD, ASTM, ISO standards or other applicable standards such as those cited below.

[0020] A series of standardized tests are currently used to evaluate biodegradation. Various tests exist for biodegradability under specific 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 often strike a balance between time-efficient testing (14 to 24 months) and real-world conditions. Companies developing new chemical materials need to invest significant resources in self-assessment and certification of the sustainability of their products. The entire biodegradability assessment, including laboratory space and equipment, can be costly and time-consuming. The methods disclosed herein enable early identification of the biodegradability of new chemical materials already in the development process. The proposed methods for measuring biodegradability, as disclosed herein, enable the rapid and efficient development of new chemical materials. In the early stages, biodegradability can even be measured before the synthesis of the chemical material. This makes it possible to determine whether a chemical product is suitable for market introduction. This shortens the time to market. It also reduces waste generation because it eliminates the need to synthesize chemical materials to determine biodegradability.

[0021] Biodegradable substances or materials may be designed to decompose by biological action upon disposal. Biodegradability may relate to the environmental fate and / or behavior of a substance. Biodegradability may relate to the extent to which a substance can be decomposed by microorganisms such as enzymes, bacteria, fungi, and / or algae (including, but not limited to, these). Biodegradability may depend on the chemical structure, stoichiometry, physical factors of the substance or material, such as crosslinking density, branching, crystallinity, or solubility, and exposure conditions, such as the habitat, including soil, compost, or aquatic systems. Regarding exposure conditions, substrate properties such as microorganisms, microbial communities, nutrient concentrations, temperature, pH, pO2, ionic conditions, or toxicity may affect biodegradability. Biodegradability may be measured based on measured mass loss (mg / hour), dissolved organic carbon (DOC, organic carbon concentration / hour), oxygen consumption (e.g., pressure measurement, e.g., Pa / hour), or carbon dioxide production over time (e.g., pressure measurement, e.g., Pa / hour) (including, but not limited to, these).

[0022] Quantifying biodegradability in the sense of measured properties of a substance or chemical material is difficult, and many measurement standards have been developed. Different measurement methods are defined to determine biodegradability under predefined laboratory conditions. For example, six methods for determining biodegradability for wastewater OECD Test 301 are described in "Ready Biodegradability" (July 17, 1992). Furthermore, for example, ASTM D5988-18 "standard test method for determining aerobic biodegradation of plastic materials in soil" describes the measurement of carbon dioxide produced by microorganisms as a function of exposure time, and thus the measurement of the degree of biodegradability compared to a reference material. Furthermore, 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" provides the optimal biodegradation rate of plastic materials in test soil by controlling oxygen consumption or carbon dioxide production.Furthermore, for example, ISO 14855-1:2012 “determination of the ultimate aerobic biodegradability 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 (means by which microorganisms completely decompose chemical or organic substances in the presence of oxygen) of organic chemical compound-based plastics under controlled composting conditions by measuring the percentage of carbon converted to carbon dioxide and the degradability of the plastic at the end of the test. ASTM D6400-21 “standard specification for labeling of plastics designed to be aerobically composted in municipal or industrial facilities” additionally includes ASTM elemental analysis, plant germination (plant toxicity), and mesh filtration of the resulting particles. ISO 17088:2021 "plastics—organic recycling—specifications for compostable plastics" includes an assessment of adverse effects on the composting process and facilities, as well as adverse effects on the quality of the resulting compost, including the presence of high levels of regulated metals and other harmful components.

[0023] Regarding aerobic biodegradation, ISO 18830:2016 "plastics - determination of aerobic biodegradation of non-floating plastic materials in a seawater / sandy 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" have been developed. Biodegradation is evaluated by measuring oxygen demand or CO2 emissions. Further standards include, for example, 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".

[0024] Quantified biodegradation characteristics or indicators for chemical materials or substances may depend on the measurement methods and conditions used, the measurement environment, and measured values ​​related to the decomposition process (including, but not limited to, mass loss, DOC, oxygen consumption, or carbon dioxide emissions over time). The measurement methods and measured characteristics may be provided as metadata for each measurement point related to biodegradability.

[0025] A digital representation related to a biodegradable habitat may include, for example, the microbial composition of the biodegradable habitat, including one or more enzymes, one or more bacteria, one or more algae, and / or one or more fungi, including an enzymatic environment containing at least one microbial community. A digital representation related to a biodegradable habitat may include (but not limited to) exposure conditions such as substrate properties, including microorganisms, microbial populations, nutrient concentrations, temperature, pH, pO2, ionic conditions, or toxicity affecting the biodegradation process. A digital representation related to a biodegradable habitat may relate to one or more of the following habitats: marine habitat, wastewater habitat, lake habitat, compost habitat, anaerobic habitat, or soil habitat.

[0026] A biodegradation mechanism or process may include one or more steps based on a microbiological process for the degradation of a chemical material. A biodegradation mechanism may include multiple steps, including one or more fragmentation steps.

[0027] For example, degradation follows literature such as Dussud C., Ghiglione JFB, "Bacterial degradation of synthetic plastics." [(accessed on 5 April 2024)]; CIESM Workshop Monogr. 2014 46:49-54. The following online resources, available at https: / / oceans.taraexpeditions.org / en / m / science / news / bacterial-degradation-of-synthetic-plastics [Google Scholar], may include:

[0028] Biodegradation or biofilm formation, in which microbial metabolic activity can lead to plastic cracking, affecting changes in the physical properties or microstructure of the matrix through pH changes resulting from released acids or biofilm formation.

[0029] Biofragmentation of chemical materials such as polymer chains, in which the activity of enzymes produced by microorganisms can lead to subgroup division, such as oligomer and / or polymer subgroups.

[0030] Degradation of subgroup oligomers and / or monomers, in which subgroup oligomers and / or monomers enter the cell interior, and a secondary degrading agent assimilates the subgroup oligomers and / or monomers as a carbon source, thereby increasing microbial biomass.

[0031] Assimilation of subgroup oligomers and / or monomers, and elimination of completely oxidized metabolites to H2O, CO2, N2, and CH4.

[0032] A degradation model may be or include an enzyme pathway model that maps chemical materials to enzyme-related degradation processes. A degradation model may include a database that provides enzyme pathways for chemical materials and / or one or more subgroups of chemical materials. A degradation model may be configured to retrieve chemical materials provided by a digital representation of the chemical material to an enzyme, provided by a representation of the habitat to the enzyme pathway. Examples of enzyme pathway models are disclosed in literature such as Sara Calhoun, Magdalena Korczynska, Daniel J Wichelecki, 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, and Andrej Sali (2018) Prediction of enzymatic pathways by integrative pathway mapping eLife 7:e31097.

[0033] The decomposition model may be trained on historical measurement data relating to the biodegradation process and / or the habitat in which the process takes place. The training data may include a representation of the chemical material, a representation of the habitat to which the chemical material is exposed, and one or more fragments of the chemical material measured at one or more time intervals or time steps. In particular, the training data may include a representation of the chemical material, a representation of the habitat to which the chemical material is exposed, and one or more fragments of the chemical material measured at defined time steps of the measurement process, such as the end of the biodegradation process or the end of the material's lifespan. The end of the process may relate to a time step or interval defined according to the measurement standards described above, or a time step in which the change in the measured fragment falls below a defined threshold.

[0034] One or more representations of one or more degradation products or fragments present in one or more samples of chemical materials exposed to a biodegradable habitat for one or more defined time intervals or time steps may be provided. Fragments of the biodegradation process may be monitored based on the fragmentation stage. For example, one or more samples of chemical materials exposed to a biodegradable habitat for one or more defined time intervals or time steps may be measured with respect to fragments formed up to a specific time interval, such as 28 days after exposure (but not limited to). The composition of fragments present in one or more samples of chemical materials exposed to a biodegradable habitat may be provided for each time interval or time step, so as to be measured by standard methods such as NMR, GC, or mass spectrometry.

[0035] Decomposition models may relate to (retro)synthesis models that map a target chemical material or organic molecule to precursors that can form the chemical material or target molecule via a reaction pathway. Decomposition models may relate to one or more defined time intervals or points in time in a biodegradation process. Decomposition models may relate to one or more habitat representations, for example, for each habitat representation. Decomposition models may relate to at least partially data-driven models. Examples of models may include retrosynthesis models, such as those described 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 may include (reverse)synthesis models, such as those described 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 include, for example, 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 This may include (reverse)synthesis models, such as those described in Medicinal Chemistry 2020 63(16),8667-8682,DOI:10.1021 / acs.jmedchem.9b02120.

[0036] The decomposition model may include a pre-trained data-driven model. The decomposition model may be trained on training data related to one or more defined time intervals or points in time during the biodegradation process. The decomposition model may be trained on training data related to one or more habitat representations, for example, for each habitat representation. The pre-trained data-driven model may be trained on historical chemical material data related to chemical materials and respective or corresponding precursor data related to the precursors that form the chemical materials. The pre-trained model may be further trained on historical measurement data regarding the biodegradation process, for example, as described above.

[0037] A decomposition model may be configured to map representations of biodegradable chemical materials to representations of biodegradable habitats for decomposition products or fragments produced by the chemical material. A decomposition model may be configured to map to one or more defined time intervals or points in time and / or representations of biodegradable habitats. Trained decomposition models may be selected based on one or more defined time intervals or points in time and / or representations of biodegradable habitats for which the model was trained.

[0038] At least one ecotoxicity index can be determined based on the degradation products generated, such as those provided by a degradation model. The ecotoxicity model or mapping may be based on providing at least one ecotoxicity index by a database that stores ecotoxicity indexes in a molecular structure-dependent manner.

[0039] The biodegradability of a chemical material may be determined based on a representation of the chemical material and / or a representation of its habitat. A digital representation of the chemical material related to its physicochemical properties may be provided. Biodegradable habitats may be provided, in which case the biodegradable habitat is associated with habitat descriptor values ​​of habitat descriptors that affect the biodegradation of the chemical material in each habitat, and the habitat descriptors indicate the environmental properties of the habitat. A biodegradation model based on the provided biodegradable habitats may be provided. The biodegradation model may be adapted to determine the biodegradability of the chemical material in each biodegradable habitat. The biodegradation model may be a data-driven model parameterized with respect to the biodegradable habitat so that the biodegradability of the chemical material can be determined based on its physicochemical properties. The biodegradability of a chemical material may be provided based on the provided biodegradation model and the digital representation of the chemical material. Biodegradability may be determined as described in International Publication No. 2023156616A1 (the full disclosure thereof is incorporated herein by reference).

[0040] Microplastics are a major concern in the development of chemical products. Microplastics can be avoided if chemical products are fully biodegradable, i.e., if the remaining products of the biodegradation process are CO2, minerals, or biomass. The proposed method for measuring biodegradability disclosed herein enables a rapid and efficient method for developing new chemical materials that are fully biodegradable.

[0041] In particular, for personal care products, it is desirable to develop soluble chemical materials that are completely biodegradable in aquatic environments. Another important goal for 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.

[0042] The embodiments of this disclosure are outlined below by example. It should be understood that this disclosure is not limited to the embodiments and / or examples described above.

[0043] In one embodiment, the chemical material may refer to an organic chemical compound. The chemical material may refer to a polymer and / or a functional chemical compound.

[0044] In one embodiment, polymer may refer to synthetic polymer. In one embodiment, synthetic polymer may be a compound produced by chemical production from one or more starting materials such as monomers and containing at least two monomer units. Monomer units may be considered subunits of synthetic polymer. Synthetic polymer may be prepared from monomers by generally known polymerization reactions. Synthetic polymer may be produced from a single type of monomer or from different monomers. Monomer units may be randomly distributed or may exist as blocks within the synthetic polymer. Synthetic polymer may be linear polymer. Polymer may be branched polymer. Synthetic polymer may be crosslinked polymer. In one embodiment, synthetic polymer may refer to synthetic organic polymer. Synthetic organic polymer may correspond to one of the following classifications: polyalkoxylates, polyesters, polyamines, polyaminoesters, polyamidoamines, polyurethanes, and polyols.

[0045] In one embodiment, the functional chemical compound may refer to a molecule having a molecular mass of less than 10,000 g / mol. More optionally, the chemical compound has a molecular weight of less than 600 g / mol, and even more optionally, less than 300 g / mol. Furthermore, the functional chemical compound is preferably present in the environment in a form that allows the molecule to be fully described using a simple structural formula containing relevant information. A simple molecular structure refers to a molecule that can be clearly described by the covalent bonds between atoms of the molecule. Examples of cases where this is not the case include systems with a dynamic equilibrium between several forms, such as monomers and oligomers, as in the case of some inorganic acids, or ionic species with highly localized charges that strongly interact with the solvent, for example, via hydrogen bonding. In one embodiment, the functional chemical compound may contain one or more materials in the formulation.

[0046] Functional chemical compounds may have at least one of the following properties: having an effect on living organisms, being suitable for influencing the structure of living organisms, or being suitable for influencing the function of living organisms. In one embodiment, the functional chemical compound contains 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, sulfhydryl group, sulfide group, or a combination thereof.

[0047] In one embodiment, a biodegradable habitat may refer to an environment in which biodegradation occurs. In one embodiment, a biodegradable habitat may include a biological community such as the presence of microorganisms and other organisms that promote the decomposition of chemical materials. A biodegradable habitat may refer to the characteristics of a biodegradable habitat. A biodegradable habitat may refer to the characteristics of a biodegradable habitat and associated characteristic values. In one embodiment, a biodegradable habitat may refer to one or more characteristics of a biodegradable habitat. In one embodiment, a biodegradable habitat may refer to one or more characteristics of a biodegradable habitat and one or more associated characteristic values ​​for each. In one embodiment, a biodegradable habitat characteristic may refer to one of the following: a marine habitat, a wastewater habitat, a freshwater habitat, a lake habitat, an anaerobic habitat, a compost habitat, or a soil habitat.

[0048] In one embodiment, providing a chemical material may mean providing a digital representation of the chemical material, where the digital representation may represent or be associated with the physicochemical properties of the chemical material, in particular organic chemical compounds, more particularly organic synthetic polymers and / or functional chemical compounds. The digital representation may include a unique identifier associated with the chemical material. In one embodiment, the digital representation may include a CAS number indicating the chemical material. In another embodiment, the digital representation may include an IUPAC name indicating the chemical material. In one embodiment, the digital representation may include a SMILES representation. In one embodiment, the digital representation may include a graph representation of the chemical material.

[0049] Providing a digital representation of an organically synthesized polymer could, for example, refer to physicochemical properties in the form of values ​​for each quantity. However, the digital representation could also be a link to each physicochemical property from which the physicochemical property can be accessed, or it could refer to an identifier associated with a physicochemical property that enables the use of a corresponding lookup memory to access the physicochemical property. Furthermore, the digital representation could also refer to information that enables the derivation of a physicochemical property using one or more known relationships. For example, the synthesis specification or structural formula of a polymer could be used as a digital representation. This could enable the derivation of each physicochemical property using known chemical and physical laws and relationships.

[0050] The following table shows an example of polymer synthesis specifications according to this disclosure.

[0051] [Table 1]

[0052] In general, throughout the following descriptions, referring to a parameter or characteristic involves referring to both the respective quantity and, if not explicitly defined, a specific value of that quantity. For example, a parameter that is temperature always refers to the quantity that is temperature and a specific value of temperature set for that quantity. In most cases, the explicit values ​​of parameters may differ for different embodiments and applications, so values ​​are generally not mentioned. However, providing a parameter or characteristic generally means providing information about the quantity, for example, that its value is temperature, and also the value of the quantity or characteristic itself.

[0053] In particular, the physicochemical properties of a polymer can be quantified by its physicochemical parameters. Optionally, a digital representation may indicate and / or include the physicochemical parameters of a polymer, and these parameters may indicate the physicochemical properties of the polymer. Specifically, the physicochemical parameters of a polymer may indicate parameters that quantify the physicochemical properties of the polymer. In this context, the term "physicochemical properties" may include or relate to the physical and / or chemical properties of a polymer. However, a digital representation may also be provided to enable the derivation of physicochemical properties by providing a representation of a polymer in which each physicochemical property is already stored or can be determined. A digital representation may relate to at least one of the polymer's synthesis specifications, structural formula, brand name, IUPAC name, chemical identifier, and CAS number.

[0054] In another embodiment, the physicochemical parameters of a polymer are parameters that quantify the physicochemical properties of a subgroup of the polymer. In this embodiment, the digital representation may also be provided to enable the derivation of the physicochemical parameters of a polymer by determining the subgroups of the polymer, and the determination of the physicochemical parameters of the polymer based on the physicochemical properties of the determined subgroups. Generally, a subgroup refers to a part of a polymer, and all subgroups of a polymer together form a polymer. For example, a subgroup can refer to a part of a polymer, and subgroups are linked together in a continuous chain or network to form a polymer. A subgroup of a polymer may include or be associated with repeating units that describe parts of the polymer that, when repeated, form a complete polymer chain. However, in some cases, a subgroup may also refer to a single part of a polymer that is not repeated. A subgroup may include repeating parts; for example, a subgroup of a polymer may include repeating cores that are also present in other subgroups, and further additional parts that are not present in other subgroups. A subgroup may be associated with or include at least one polymerized monomer or oligomer fragment. A subgroup may be associated with or include a polymerized monomer. In this context, polymerized monomers refer to the monomers after polymerization and are sometimes called "mer units" or "mers." In particular, polymerized monomers refer to repeating units derived from monomers that have been transformed during or after polymerization, rather than the monomers present in the reaction mixture before polymerization, i.e., the raw materials. Therefore, the subgroup parameters determined for polymerized monomers differ from the subgroup parameters determined for unreacted monomers before polymerization. The inventors have found that polymerized monomers, in particular, enable the determination of polymer parameters from the subgroup parameters of the polymerized monomers, which allows for accurate determination of biodegradability. In another embodiment, the digital representation of a polymer includes subgroups provided as molecular models showing the chemical structures of its post-polymerization subgroups.The molecular model of a subgroup can be determined in a manner suitable for quantum chemical calculations concerning the number and types of atoms representing the properties of the subgroup within the polymer, as well as their bonding. Furthermore, in addition to or instead of molecular models of subgroups that treat the subgroup as a monomer structure, molecular models that refer to oligomer models that consider the adjacent molecular structures of the subgroup within the polymer may also be used.

[0055] Generally, if the digital representation of a polymer does not directly include the polymer's physicochemical parameters, these parameters are preferably determined by determining the polymer's subgroups. For example, each subgroup of a polymer can be determined using known methods. However, the determination of polymer subgroups is preferably carried out according to embodiments of the present invention described later. In particular, it is preferable that subgroups be determined such that the polarization in the bonds between atoms of different subgroups in the polymer is as small as possible, and the bond order is optionally as small as possible (e.g., CC single bond). In addition, it is preferable that the subgroups representing the polymer contain the same number of active nonhydrogen atoms as the polymer. In addition to active atoms, subgroups may also contain further atoms that can be ignored while calculating the subgroup parameters. Furthermore, it is preferable that subgroups are determined such that polymers containing parts constructed using different polymerization techniques are sufficiently covered and that the aforementioned conditions are met. An example is polyethers used as components of polyurethane. Generally, a database or archive with multiple reactions between polymer parts can be generated, and subgroups can be derived from the structure of each reaction. For example, specific chemical languages ​​such as SMILES notation and SMARTS notation can be used to easily derive polymer subgroups. For example, a database of reaction SMARTS can be created, and then corresponding reaction SMARTS can be selected based on the polymerization of each polymer. From the selected reaction SMARTS, the SMILES of the polymer monomers can then be directly derived, and for example, using RDkit, the SMILES of subgroups, i.e., the number of atoms and bonds, can be determined from the monomer SMILES.

[0056] The determined subgroups of a polymer are associated with subgroup physicochemical parameters that quantify the physicochemical properties of the subgroup in the polymer, and optionally, the subgroup physicochemical parameters also refer to subgroup parameters. In particular, when the physicochemical parameters of a polymer are not directly provided by a digital representation, it is preferable that the physicochemical parameters of a polymer be determined by determining the respective subgroup physicochemical parameters for each subgroup and then determining the physicochemical parameters of the polymer based on the subgroup physicochemical parameters of the subgroups, for example by averaging. Accordingly, the method optionally includes first providing or determining subgroups of a polymer from a digital representation of the polymer, then determining or providing the values ​​of subgroup physicochemical parameters, i.e., parameters that quantify physicochemical properties, and then determining the physicochemical parameters of the polymer based on the subgroup physicochemical parameters of each polymer.

[0057] Optionally, the physicochemical parameters of a polymer may refer to polymer parameters that indicate at least one of the following parameters that quantify the physicochemical properties of the polymer: compositional parameters, count parameters, lists of structural fragments, fingerprints, graph invariants, 3D parameters, and / or higher-dimensional parameters. In preferred embodiments, the polymer parameters refer to 3D parameters, particularly quantum chemical parameters. Furthermore, the inventors have found that molar mass, in particular, describes the biodegradation of polymers very accurately. Therefore, it is especially preferable that the physicochemical parameters include the molar mass of the polymer. In general, the physicochemical parameters of a polymer may be derived from the physicochemical parameters of a subgroup, and therefore, the physicochemical parameters of a subgroup may also refer to the same parameters as described above. However, the physicochemical parameters can also be derived without using subgroups, for example, by quantum chemical simulation of the entire polymer. Possible physicochemical parameters are defined in more detail below. Also, in these cases, the defined physicochemical parameters may directly refer to the physicochemical parameters of the polymer, or optionally refer to the physicochemical parameters of a subgroup.

[0058] Compositional parameters may refer to any of the following: potential, average molecular weight, polydispersity, charge, spin, boiling point, melting point, enthalpy of fusion, dissociation constant, Hansen parameter, proticity, polarity and dispersion contributions, Abraham parameter, retention index, TPSA, receptor binding constant, Michaelis-Menten constant, inhibitor constant, mutagenicity, LD50, bioaccumulation, toxicity, biodegradation profile, and viscosity.

[0059] The count parameter may refer to any of the following: the sum of the electronegativity of atoms, the sum of the polarizability of atoms, the amount of material, the ratio of the amounts of material, the number of atoms and non-H atoms, the number of H, B, C, N, O, P, S, Hal and heavy atoms, the number of H donor and H acceptor atoms, the number of bonds, non-H or multiple bonds, the number of double, triple and aromatic bonds, the number of functional groups, the ratio of functional groups, the sum of bond orders, the aromatic ratio, the number of rings or circuits, the number of unpaired electrons, the number of rotatable bonds, the rotatable bond fraction and the number of conformational isomers.

[0060] Polymer parameters, which refer to a list of structural fragment parameters, may refer to at least one of the following: a list of molecular fractions, a list of functional groups, a list of bonds, and a list of atoms. Fingerprint parameters optionally include at least one of the following: MACCS key in bit or total format, Morgan fingerprint and other circular fingerprints in bit or total format, topological twist, atomic pairs, infrared spectrum and related spectrum, fingerprint number, PubChem fingerprint, substructure fingerprint, and Klekota-Roth fingerprint. Graph invariance / topology index parameters optionally include at least one of the topostructure index and topochemical index.

[0061] In preferred embodiments, the physicochemical parameters of the polymer are 3D parameters, including at least one of the following: total volume of atoms, average volume per atom, total area of ​​atoms, average area per atom, total area of ​​atoms, average area per atom, solvent-accessible surface, dispersion energy, dielectric energy, H donor, H acceptor, polar and nonpolar surface area, atomically decomposed surface area, H donor, H acceptor, polar and nonpolar surface area, shape, sphere, dipole and higher-order electric moments, polarizability, dielectric energy, proticity, polar and nonpolar surface area, orbital energy and orbital gap, ionization energy, electron affinity, hardness, electronegativity, electrophilicity, excitation energy and intensity, infrared and ultraviolet absorption bands, reactivity measurements, redox potential, bond reference point, partial charge, charge surface area, atomic orbital contribution, bond order, and atomic radius. In particular, the physicochemical parameters of the polymer preferably refer to 3D parameters including at least one of the following: total volume across all atoms, average volume per atom, total area across all atoms, average area per atom, solvent-accessible surface, dispersion energy, dielectric energy, H donor, H acceptor, polar and / or nonpolar surface area, atom-decomposed H donor, H acceptor, polar and / or nonpolar surface area, shape, sphericity, cone angle, polarizability, dielectric energy, proticity, polar and / or nonpolar surface area, excitation energy and intensity, infrared and / or UV absorption band, reactivity measurement, particle charge and / or charge surface area. The higher-dimensional parameters used may include at least one of the following: configurational partitioning function, solubility, vapor pressure, activity coefficient, diffusion coefficient, partitioning coefficient, surface activity, rotational constant, moment of inertia, radius of swirl, polymer compositional drift, density, viscosity, conformer-weighted volume and area, conformer-weighted H donor, H acceptor, proticity, polarity and / or nonpolar surface area, charge distribution, configurational dipole moment, and molecular refraction. Optionally, higher-dimensional parameters including at least one of solubility, vapor pressure and activity coefficient, surface activity, conformer-weighted H donor, H acceptor, proticity, polarity and nonpolar surface area, and charge distribution are used.

[0062] In one embodiment, providing a digital representation of a functional chemical compound may mean providing the chemical structure of the functional chemical compound. As described above, the functional chemical compound may also include two or more chemical structures. In this case, it is preferable that the digital representation is associated with and / or provides a chemical structure that represents one or more structural formulas and the quantitative ratio of two or more structural formulas present in the functional chemical compound. The at least two structural formulas provided to the functional chemical compound by the digital representation correspond to related structural formulas via chemical equilibrium.

[0063] Since the structural formulas of functional chemical compounds can be influenced by their environment, it is preferable that the chemical structures provided by digital representations are environment-dependent. For example, in an aqueous medium, certain molecules may tend to exist in a protonated form with a deprotonated to protonated ratio of 1:3. In this case, a digital representation of such a molecule by a single chemical structure may not be sufficient. Such molecules may be represented by a digital representation that includes quantitative ratios showing the equilibrium between different structures associated with a single chemical formula, where two or more structures are in chemical equilibrium. A digital representation can be called a statistical representation because it incorporates the statistical frequency of molecules associated with each structure. To outline the concept, the equilibrium state of exemplary sulfuric acid and one of its deprotonated structures is shown by H2SO4 (25%) ⇔ H+ + HSO4- (75%). Both monosulfate and disulfate can be the result of introducing disulfate into water that tends toward monosulfate, for example, the ratio may be a 1:3 disulfate to monosulfate ratio. Therefore, a digital representation of introducing bisulfate disulfate into water may refer to the structural specifications of bisulfate monosulfate and bisulfate disulfate in their respective amounts or ratios. An example of a chemical structure specification might be the number and type of atoms and their respective connectivity. Another example involves using SMILES and / or SMARTS to represent the chemical structure of a functional chemical compound.

[0064] Optionally, the digital representation includes parameters that characterize the physicochemical properties of a functional chemical compound. In particular, the physicochemical properties of a functional chemical compound can be quantified by physicochemical parameters. Optionally, the digital representation may indicate and / or include physicochemical parameters that optionally point to each of these parameters, and these physicochemical parameters represent the physicochemical properties of the functional chemical compound. In particular, the physicochemical parameters represent parameters that quantify the physicochemical properties of a functional chemical compound. In this context, the term “physicochemical properties” refers to the physical and / or chemical properties of a functional chemical compound. However, the digital representation may also be provided to enable the derivation of physicochemical properties, for example, by providing a representation of a functional chemical compound where each physicochemical property is already stored or can be determined, for example, by calculation. Optionally, the digital representation refers to at least one of the recipe, structural formula, brand name, IUPAC name, chemical identifier, and CAS number of a functional chemical compound.

[0065] Optionally, physicochemical parameters refer to at least one of the following parameters that quantify the physicochemical properties of a functional chemical compound: compositional parameters, count parameters, lists of structural fragments, fingerprints, graph invariants, 3D parameters, and / or higher-dimensional parameters. In preferred embodiments, functional chemical compound parameters refer to 3D parameters, particularly quantum chemical parameters. Furthermore, the inventors have found that molar mass, in particular, describes the biodegradation of functional chemical compounds very accurately. Therefore, it is especially preferable that physicochemical parameters include the molar mass of the functional chemical compound. Possible physicochemical parameters are defined in more detail below.

[0066] Compositional parameters may refer to any of the following: potential, average molecular weight, polydispersity, charge, spin, boiling point, melting point, enthalpy of fusion, dissociation constant, Hansen parameter, proticity, polarity and dispersion contributions, Abraham parameter, retention index, TPSA, receptor binding constant, Michaelis-Menten constant, inhibitor constant, mutagenicity, LD50, bioaccumulation, toxicity, biodegradation profile, and viscosity.

[0067] The count parameter may refer to any of the following: the sum of the electronegativity of atoms, the sum of the polarizability of atoms, the amount of material, the ratio of the amounts of material, the number of atoms and non-H atoms, the number of H, B, C, N, O, P, S, Hal and heavy atoms, the number of H donor and H acceptor atoms, the number of bonds, non-H or multiple bonds, the number of double, triple and aromatic bonds, the number of functional groups, the ratio of functional groups, the sum of bond orders, the aromatic ratio, the number of rings or circuits, the number of unpaired electrons, the number of rotatable bonds, the rotatable bond fraction and the number of conformational isomers.

[0068] The parameter referring to a list of structural fragment parameters may refer to at least one of the following: a list of molecular fractions, a list of functional groups, a list of bonds, and a list of atoms. The fingerprint parameter optionally includes at least one of the following: MACCS key in bit or total format, Morgan fingerprint and other circular fingerprints in bit or total format, topological twist, atomic pairs, infrared spectrum and associated spectrum, fingerprint number, PubChem fingerprint, substructure fingerprint, and Klekota-Roth fingerprint. The graph invariance / topology index parameter optionally includes at least one of the topostructure index and topochemical index.

[0069] In preferred embodiments, the physicochemical parameters of a functional chemical compound are 3D parameters, including at least one of the following: total volume of atoms, average volume per atom, total area of ​​atoms, average area per atom, total area of ​​atoms, average area per atom, solvent-accessible surface, dispersion energy, dielectric energy, H donor, H acceptor, polar and nonpolar surface area, atomically decomposed surface area of ​​H donor, H acceptor, polar and nonpolar surface area, shape, sphere, dipole and higher-order electric moments, polarizability, dielectric energy, proticity, polar and nonpolar surface area, orbital energy and orbital gap, ionization energy, electron affinity, hardness, electronegativity, electrophilicity, excitation energy and intensity, infrared and ultraviolet absorption bands, reactivity measurements, redox potential, bond reference point, partial charge, charge surface area, atomic orbital contribution, bond order, and atomic radius. In particular, the physicochemical parameters of a functional chemical compound preferably refer to 3D parameters including at least one of the following: total volume across all atoms, average volume per atom, total area across all atoms, average area per atom, solvent-accessible surface, dispersion energy, dielectric energy, H donor, H acceptor, polarity and / or nonpolar surface area, atom-resolved H donor, H acceptor, polarity and / or nonpolar surface area, shape, sphericity, cone angle, polarizability, dielectric energy, proticity, polarity and / or nonpolar surface area, excitation energy and intensity, infrared and / or UV absorption band, reactivity measurement, particle charge and / or charge surface area. Selectively used higher-dimensional parameters may include conformational partition function, solubility, vapor pressure, activity coefficient, diffusion coefficient, partition coefficient, surface activity, rotational constant, moment of inertia, radius of gyration, compositional drift of the functional chemical compound, density, viscosity, conformosomer-weighted volume and area, conformosomer-weighted H donor, H acceptor, proticity, polarity and / or nonpolar surface area, charge distribution, conformational dipole moment and molecular refraction. Selectively, higher-dimensional parameters including solubility, vapor pressure and activity coefficient, surface activity, conformer-weighted H donor, H acceptor, proticity, polarity and nonpolar surface area and charge distribution are used.

[0070] In one embodiment, providing a biodegradable habitat may mean providing a digital representation of the biodegradable habitat. The digital representation of the biodegradable habitat may mean the properties of the biodegradable habitat. The digital representation of the biodegradable habitat may mean the properties of the biodegradable habitat and associated characteristic values. In one embodiment, the digital representation of the biodegradable habitat may mean one or more properties of the biodegradable habitat. In one embodiment, the digital representation of the biodegradable habitat may mean one or more properties of the biodegradable habitat and one or more associated characteristic values ​​for each. Habitat properties may indicate the environmental properties of the habitat.

[0071] In particular, the environmental characteristics of a biodegradable habitat can influence the biological activity in that habitat. For example, environmental characteristics can affect the presence, growth, or absence of specific microorganisms. Therefore, environmental characteristics can be defined by the biodegradable habitat characteristics and indirectly influence the biodegradation of chemical materials in that habitat. For example, if a chemical material is biodegradable by specific microorganisms that require a specific salinity, the chemical material will biodegrade quickly in habitats that provide such salinity, such as marine habitats, but much more slowly in habitats that do not provide a suitable salinity, such as wastewater. Here again, indicating or being associated with the biodegradable habitat characteristics of a biodegradable habitat is defined as enabling access to information about the biodegradable habitat characteristics. For example, a habitat may directly include the biodegradable habitat characteristics, for example, in the form of numerical values ​​for each quantity. However, a habitat may also be a link to each biodegradable habitat characteristic through which access to the biodegradable habitat characteristic can be obtained, or a habitat may refer to an identifier that is associated with a biodegradable habitat characteristic and enables the use of the respective lookup memory to access the biodegradable habitat characteristic. Furthermore, habitat can also refer to information that enables the deriving of biodegradable habitat characteristics using one or more known relationships. For example, the geographical location of a given environment can be used together with habitat, enabling the deriving of each biodegradable habitat characteristic using knowledge about each geographical location.

[0072] Optionally, the biodegradable habitat is one of the following: a marine habitat, a wastewater habitat, a lake habitat, an anaerobic habitat, a compost habitat, or a soil habitat. In a preferred embodiment, the biodegradable habitat refers to a marine habitat, and the biodegradable habitat characteristics refer to at least one of the following: salinity, sedimentation type, oxygen level, location, sample depth, water temperature, nutrient concentration (e.g., nitrogen, phosphate, potassium, and / or dissolved organic carbon concentration), pH value, environment type, oxygen content, and microbial community. In a further preferred embodiment, the biodegradable habitat refers to a lake habitat, and the biodegradable habitat characteristics refer to at least one of the following: salinity, sedimentation type, oxygen level, location, sample depth, water temperature, nutrient concentration, pH value, environment type, and microbial community. In a further preferred embodiment, the biodegradable habitat refers to wastewater, and the biodegradable habitat characteristics refer to at least one of the following: water temperature, microbial community, sludge concentration, nutrient concentration, pH value, test duration, solid content, and enzymatic environment. Furthermore, within this habitat, sludge can also be a separate habitat. Therefore, in one embodiment, the habitat may be a sludge habitat such as the aerobic portion of a wastewater treatment plant, and the biodegradable habitat characteristics refer to at least one of solids, pH, nutrient content, heavy metal content, and microbial community. In a more preferred embodiment, the biodegradable habitat refers to soil, and the biodegradable habitat characteristics refer to at least one of temperature, composition, e.g., sand and / or clay content, pH value, moisture content, nutrient concentration, microbial community, nitrogen content, water retention capacity, and enzymatic environment. In a further preferred embodiment, the biodegradable habitat refers to compost, and the biodegradable habitat characteristics refer to at least one of temperature, compost activity, pH value, moisture content, humidity, compost maturity, compost composition, compost origin, nutrient concentration, microbial community, solids, water retention capacity, and enzymatic environment. Generally, the habitat may also refer to the habitat of a standard test used to determine the biodegradability of chemical materials. For example, standard tests, such as those specified by ISO 13432, ISO 14852, ISO 14855, ISO 17556, and OECD 301, also specify the particular habitats in which biodegradation occurs. Therefore, providing a biodegradable habitat may also include providing one of the standard tests, for example, through user input, in which case the biodegradable habitat characteristics refer to the test, i.e., the test environment, and thus the specific characteristics of the test habitat.Furthermore, the habitat may also be defined by the biodegradation of a reference chemical material or other reference chemical materials. In this case, the habitat may be provided by providing a reference and its biodegradation. In this case, the reference and its biodegradation exhibit biodegradable habitat characteristics. The microbial community may refer to microorganisms and / or bacteria and / or fungi. The microbial community may exhibit an enzymatic environment.

[0073] The method further includes providing biodegradable habitats, where each biodegradable habitat represents the biodegradable habitat characteristic value of the habitat, which affects the biodegradation of chemical materials in that habitat. In particular, providing may mean, for example, receiving biodegradable habitats from user input using each input unit. Furthermore, providing may also mean accessing a memory unit in which biodegradable habitats are already stored. Furthermore, providing may also mean pre-configuring biodegradable habitats. For example, if the method is used in a very specific situation where only one particular biodegradable habitat can be sensed, each biodegradable habitat can be pre-configured and therefore does not need to be provided as a specific input. Furthermore, providing may also include, for example, directly receiving the biodegradable habitat characteristic value of biodegradable habitat characteristics from another source via a network connection and providing the received biodegradable habitat characteristic value of biodegradable habitat characteristics as a biodegradable habitat. The provided biodegradable habitat may refer to a general habitat, for example, a wastewater habitat, and the biodegradable habitat characteristic values ​​for each habitat relative to the biodegradable habitat characteristics of that habitat are already stored in the respective accessible storage device. However, the provided biodegradable habitat may also directly include the biodegradable habitat characteristic values ​​for each habitat relative to the biodegradable habitat, in order to provide further specifications of biodegradable habitats, such as marine benthic organisms. Furthermore, the provision of biodegradable habitats may include providing a digital representation of the biodegradable habitat, which may then show the biodegradable habitat characteristic values ​​for each habitat relative to the biodegradable habitat characteristics that affect the biodegradation of chemical materials in each habitat.

[0074] In one embodiment, degradation products may refer to a portion of the chemical material after enzymatic denaturation of the chemical product. In one embodiment, initial degradation products may refer to degradation products after a first step of enzymatic denaturation of the chemical material. In one embodiment, residual degradation products may refer to degradation products that are (substantially) inert to enzymatic degradation of the chemical product in a biodegradable habitat. In one embodiment, generating degradation products may refer to determining the degradation products. In one embodiment, providing degradation products may refer to providing a digital representation of the degradation products.

[0075] In one embodiment, the decomposition model may refer to a model that associates chemical materials and biodegradable habitats with decomposition products. In particular, the biodegradable habitat may represent the enzymatic environment within the biodegradable habitat.

[0076] In one embodiment, the decomposition model may be a data-driven model. The term "data-driven" is used herein to emphasize that the model is based primarily on its respective data inputs and not on, for example, intuition, personal experience, knowledge, or physicochemical models.

[0077] Optionally, decomposition models refer to machine learning-based models that rely on known machine learning algorithms, such as neural networks, regression models, and classification algorithms. Regression models based on linear regression, random forest, boost tree, lasso, ridge regression, and MARS algorithms are suitable for most applications related to this, while random forest, logistic regression, and SVM algorithms have been found to be particularly suitable for classification models. Optionally, decomposition models are based on neural network algorithms. Generally, decomposition models are parameterized during a training process where physicochemical properties are utilized along with their corresponding biodegradable habitats, representing the enzymatic environment in those habitats. Based on such training datasets specific to biodegradable habitats, each parameter of a data-driven model can be determined using known training methods so that the decomposition model can also determine decomposition products of chemical materials that are not part of the training dataset.

[0078] In one embodiment, the training dataset may be obtained by the following method. A sample of the biodegradable habitat is provided with a chemical material. In one example, the biodegradable habitat may be wastewater. The degradation of the polymer initiates the growth of microorganisms supplied by the biodegradation of the polymer. In the concentration step, a portion of the sample is resupplied with polymer, and this process is repeated multiple times. This leads to a further increase in the microbial population that biodegrades the polymer. The degradation products can be identified using analytical techniques suitable for identifying molecular bonds and structures (e.g., NMR, FTIR, GPC). Microorganisms can be analyzed using (DNA sequencing). Enzymes related to biodegradation can be determined from the microorganisms. This can generate training data showing the relationships between chemical products, biodegradation products, and enzymes. In an alternative form, training data showing the relationships between chemical products, biodegradation products, and microorganisms can be generated. In a further alternative form, the training data may show the relationships between degradable bonds in the chemical material, biodegradation products, and microorganisms. In a further alternative form, the training data may show the relationships between degradable bonds in the chemical material, biodegradation products, and enzymes. These relationships can be trained into a degradation model by the training methods described above. The biodegradation products of polymers can be called initial degradation products.

[0079] The method for obtaining training data can be repeatedly applied using biodegradation products obtained in previous biodegradation steps. A sample of the habitat is provided with degradation products obtained in previous biodegradation steps, in this example, initial degradation products generated by the first degradation of polymers. As the degradation products obtained in previous biodegradation steps degrade, the growth of microorganisms supplied by these products begins. In the concentration step, the sample is resupplied with degradation products obtained in previous biodegradation steps, further increasing the biodegrading microbial population obtained in previous biodegradation steps. Subsequent degradation products can be identified using analytical techniques suitable for identifying molecular binding and structure (e.g., NMR, FTIR, GPC). Microorganisms can be analyzed using DNA sequencing. Enzymes related to biodegradation can be determined from the microorganisms. This training data can generate training data showing the relationships between degradation products obtained in previous biodegradation steps, subsequent biodegradation products, and enzymes. In an alternative form, training data showing the relationships between degradation products obtained in previous biodegradation steps, subsequent biodegradation products, and microorganisms can be generated. In a further alternative, the training data may show the relationships between degradation products obtained in previous biodegradation steps, subsequent biodegradation products, and degradable bonds in microorganisms. These relationships can be trained on the degradation model using the training method described above. These steps may be repeated until no further biodegradation is observed. This allows for the identification of biodegradables that cannot be further biodegraded in the habitat. These may be called inactive degradation products.

[0080] In one embodiment, the degradation model may be an enzyme pathway model. The enzyme pathway model may be rule-based. Each reaction rule may be based on the ability of enzymes to catabolize chemical materials and subsequent biodegradation products. In one embodiment, the model may further include a database linking enzymes to microorganisms that produce these enzymes. In one embodiment, the enzyme pathway model may include a database linking biodegradable habitats to microorganisms in those biodegradable habitats, where the microorganisms produce enzymes. In one embodiment, the enzyme pathway model may include a database linking biodegradable habitats to enzymes.

[0081] Complete biodegradability may 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 aerobic conditions.

[0082] This method makes it possible to determine whether a chemical material is biodegradable in its habitat based on the enzymes present in that environment.

[0083] In one embodiment, the method provides a biodegradation test method, which further includes providing a standardized biodegradation test method for experimentally determining the biodegradability of a chemical material, and an enzyme environment selected based on the provided biodegradation test method.

[0084] In one embodiment, the biodegradable habitat further includes any one of the following: a marine habitat, a wastewater habitat, a lake habitat, a compost habitat, an anaerobic habitat, or a soil habitat.

[0085] In one embodiment, the biodegradable habitat refers to a marine habitat, and the habitat descriptor further includes referring to at least one of salinity, sedimentation type, oxygen level, location, sample depth, water temperature, nutrient concentration, pH value, environment type, and enzyme environment.

[0086] In one embodiment, 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 enzyme environment.

[0087] In one embodiment, 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 enzymatic environment.

[0088] In one embodiment, 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 origin, nutrient concentration, microbial community, and enzymatic environment.

[0089] In one embodiment, habitat characteristic values ​​of habitat descriptors are stored in association with their respective geographical locations, and providing a biodegradable habitat means providing the geographical location of the habitat and retrieving the habitat characteristic values ​​of that geographical location from the storage device.

[0090] In one embodiment, the decomposition model may be a data-driven model. Using data-driven models has the advantage of not requiring a complete understanding of the complex reactions that lead to biodegradation. This saves time, as understanding these complex reactions would require numerous experiments.

[0091] In one embodiment, the degradation model may be an enzyme pathway model. By using an enzyme pathway model, it becomes possible to determine the complete biodegradation pathway. This makes it easy to determine whether inactive degradation products remain. Furthermore, all degradation products in the biodegradation process can be identified. This allows for the assessment of the toxicity of all degradation products.

[0092] In one embodiment, providing degradation products may include providing initial degradation products, which may indicate a first biodegradation step. This allows for the use of simpler models that require less training data and therefore fewer experiments, thus accelerating development. In the case of enzyme pathway models, the determination is more accurate and rapid at the time of determination, as it is not necessary to determine the complete pathway.

[0093] In one embodiment, subsequent degradation products can be determined from a database. The database may include degradation products and their further degradation pathways. This allows for very rapid determination of subsequent degradation products.

[0094] In one embodiment, the toxicity of a chemical material can be determined based on decomposition products and ecotoxicity models. This allows for the determination of toxicity throughout the entire biodegradation process.

[0095] Brief explanation of the drawing The present disclosure will be further described below with reference to the accompanying drawings. The drawings and the same reference numerals in this disclosure are intended to refer to the same or similar elements, components and / or parts. [Brief explanation of the drawing]

[0096] [Figure 1] A schematic and illustrative embodiment of a system including an apparatus for producing biodegradation products of chemical materials is shown. [Figure 2] A schematic and illustrative flowchart of a method for generating decomposition products of chemical materials is shown. [Figure 3] A schematic and illustrative flowchart of a method for training a biodegradation model to determine the biodegradability of polymers is shown. [Figure 4] This illustrates an exemplary system for producing chemical products. [Figure 5] The enzymatic pathways of biodegradation are shown in a schematic and illustrative manner. [Figure 6]The output and input screens of an exemplary user interface are shown schematically and illustratively. [Modes for carrying out the invention]

[0097] The following embodiments are merely examples of, and should not be considered as limiting, implementations of the methods, systems, or application devices disclosed herein.

[0098] Figure 1 schematically and illustratively shows an embodiment of a system 100 that includes a device 110 for generating degradation products of a chemical material based on a digital representation of the chemical material and a provided biodegradable habitat, showing the enzymatic environment in the biodegradable habitat. Furthermore, the system 100 may include a training device 130 for training a degradation model used in the device 110, a database 140 in which the results of generating degradation products of the chemical material can be stored, and a production system 120 for producing products (particularly including chemical materials) that can be controlled using the generated degradation products.

[0099] The apparatus 110 includes a digital representation providing unit 111, a habitat providing unit 112, a model providing unit 113, a determination unit 114, and an output and / or control unit 115 which can optionally be adapted to output generated decomposition products and / or provide control signals for controlling the production process of the production system 120 based on the generated decomposition products.

[0100] The digital representation providing unit 111 is adapted to provide a digital representation of the physicochemical parameters of the chemical material, particularly polymers or functional chemical compounds, from which decomposition products are to be generated. The digital representation providing unit 111 may, for example, refer to an input unit from which a user can input each digital representation. Furthermore, the digital representation providing unit 111 may refer to, or be part of, a user interface that allows a user to interact with the device 110 and / or the database 140. However, the digital representation providing unit 111 may also refer to, or be communicably coupled to, a storage unit in which digital representations of polymers are already stored. Generally, the digital representation may directly include physicochemical parameters of the polymer, indicating parameters that quantify the physicochemical properties of each polymer. However, instead of directly providing the physicochemical parameters of the polymer, a synthesis specification of the polymer may also be provided. In this case, it is preferable that the digital representation providing unit 111 be further adapted to determine the physicochemical parameters of the polymer from the synthesis specification. In particular, the digital representation providing unit 111 is preferably adapted to identify the type and amount of polymer subgroups from the synthesis specifications and to determine the physicochemical parameters of the polymer based on the identified type and amount of subgroups. Specifically, the digital representation providing unit 111 may be adapted to determine the physicochemical parameters of each identified subgroup by, for example, accessing a database in which the physicochemical parameters of each of the most relevant subgroups are stored. The physicochemical parameters of the polymer may then be determined, for example, by a weighted average of the subgroup physicochemical parameters of the subgroups, based on the subgroup physicochemical parameters of the subgroups and optionally also on the determined amount and type of the subgroups. The digital representation providing unit 111 is then adapted to provide a digital representation including the physicochemical parameters of the polymer to a determination unit 114 or the like.

[0101] The habitat provisioning unit 112 is adapted to provide biodegradable habitats that represent an enzymatic environment in a biodegradable habitat. The habitat provisioning unit 112 may refer to, for example, an input unit on which a user can input each biodegradable habitat. For example, a user interface may be provided that allows the user to select from several predetermined biodegradable habitats. In a preferred embodiment, the habitat provisioning unit may be communicably coupled to or refer to a user interface that can indicate a geographical location, for example, by marking a location on a map, indicating coordinates, or providing a name for a region, such as a political or geological region. The habitat provisioning unit may then be adapted to provide biodegradable habitats based on the geographical location. For example, if the geographical location indicates a particular sea area such as the North Sea or the Atlantic Ocean, the habitat provisioning unit may be adapted to determine a marine habitat as a biodegradable habitat.

[0102] Generally, a biodegradable habitat represents the habitat characteristic values ​​of habitat descriptors that influence the biodegradation of chemical materials in that habitat. In particular, habitat characteristics represent the environmental characteristics of the habitat; for example, in the case of a marine habitat, salt concentration can strongly influence the biodegradation of polymers in a marine habitat. Generally, the chemical effect of habitat characteristics on polymers may not be important in this application because degradation products are produced. Therefore, the biological effects of habitat characteristics on habitats, particularly on the microbial community and / or enzymes of the habitat, can be provided by habitat provisioning units. A habitat provisioning unit may refer to an input unit that allows a user to input each biodegradable habitat by inputting enzymes and / or enzyme-producing microorganisms in the biodegradable habitat.

[0103] The model providing unit 113 is adapted to provide a decomposition model based on a provided biodegradable habitat. In particular, it is preferable that the model providing unit 113 is adapted to select a decomposition model from a plurality of decomposition models already stored in a database. For example, a decomposition model may be trained with training data that corresponds to one or more specific biodegradable habitats and represents the enzymatic environment and / or microorganisms in the biodegradable habitat. These specific biodegradable habitats may be defined with respect to habitat characteristic values ​​or ranges that define which biodegradable habitat each decomposition model is suitable for. For example, a lookup table may be provided that allows the model providing unit to select which decomposition model is suitable based on the biodegradable habitat, for example, based on the habitat characteristic values ​​of the biodegradable habitat. However, the model providing unit 113 may also include or refer to an input unit that can receive biodegradation models, for example, by user selection or user input indicating which biodegradation model should be used.

[0104] Degradation models can be enzyme pathway models or data-driven models. Data-driven models can relate chemical materials and biodegradation habitats to degradation products. In particular, data-driven models can be parameterized based on chemical materials, biodegradation products, and enzymes. In an alternative form, data-driven models can be parameterized based on chemical products, biodegradation products, and microorganisms. In a further alternative form, data-driven models can be parameterized based on degradable binding in chemical materials, biodegradation products, and microorganisms. In a further alternative form, data-driven models can be parameterized based on degradable binding in chemical materials, biodegradation products, and enzymes.

[0105] In preferred embodiments, a data-driven model may refer to a machine learning model that utilizes, for example, a regression model-based algorithm or a classifier model-based algorithm. Regression model-based algorithms may be based on any of the following: neural network algorithms, linear regression algorithms, LASSO algorithms, ridge regression algorithms, MARS algorithms, random forest algorithms, and boost tree algorithms. Classifier model algorithms may be based on any of the following: random forest algorithms, logistic regression algorithms, and SVM algorithms. The inventors have found that linear regression, random forest, neural network, and MARS-based algorithms are particularly suitable for most applications.

[0106] The decomposition model can be trained, for example, using a training device 130. In particular, the training device 130 includes a training data providing unit 131 for providing training data to train a data-driven biodecomposition model.

[0107] Furthermore, the training device 130 may include a model providing unit 132 adapted to provide a data-driven, trainable decomposition model, for example, a decomposition model including parameters that can be set during the training process to train the decomposition model. For example, the trainable decomposition model may already be stored in a memory unit that the model providing unit 132 can access to provide it. Furthermore, the training device 130 may include a training unit 133 for training a provided data-driven, decomposition model based on provided training data. In particular, training may refer to changing the parameters of the decomposition model based on each training data until the decomposition model is adapted to produce the chemical materials of the decomposition products based on a digital representation. In general, any known training algorithm for training data-driven, and especially machine learning-based, models may be utilized.

[0108] The training device 130 may then include a trained model providing unit 134 adapted to provide the trained disintegration models to a memory unit where disintegration models trained for different habitats and / or different types of chemical materials are stored, for example. However, the trained model providing unit 134 may also be adapted to directly provide trained disintegration models to, for example, the disintegration model providing unit 113 of the device 110.

[0109] In all cases, the decomposition model providing unit 113 is then adapted to provide a suitable trained decomposition model to the characterization unit 114. The generation unit 114 can then utilize the decomposition model and the provided digital representation to generate decomposition products. In particular, the generation unit 114 may be adapted to use the physicochemical parameters of the polymer indicated by the digital representation as input to the trained decomposition model, as already described above, and then to provide a determination on the trained decomposition product as output. An output unit, for example, pointing to a display, may then be adapted to output the generated decomposition product. However, the output unit may additionally or alternatively be adapted to provide the decomposition product to a database 140 for storing chemical materials associated with the generated decomposition product for future use.

[0110] Optionally, the apparatus 110 may include a biodegradation determination unit 117 adapted to determine the biodegradability of a chemical material based on degradation products. In an alternative configuration, a data-driven biodegradation model may be provided by a database 140. The data-driven biodegradation model may be parameterized based on degradation products and their respective biodegradability or the respective biodegradability of the chemical material. The biodegradability of the chemical material may be determined based on the degradation products and the data-driven biodegradation model. In an alternative configuration, the degradation model may be an enzyme pathway model. The biodegradation determination unit may then be adapted to determine the biodegradability of the degradation products, or based on the degradation products, if inactive degradation products remain in the pathway.

[0111] The biodegradation determination unit may be coupled to the output and / or control unit 115. The biodegradability of the chemical material may then be provided via the output unit 115.

[0112] Optionally, the apparatus 110 may include an ecotoxicity determination unit 118 adapted to determine the toxicity of a chemical material or its degradation products based on their degradation products. In an alternative configuration, a data-driven ecotoxicity model may be provided by a database 140. The data-driven ecotoxicity model may be parameterized based on the degradation products and their respective toxicity. The toxicity of a chemical material may be determined based on the degradation products and the data-driven ecotoxicity model. In an alternative configuration, the ecotoxicity model may be an enzymatic pathway model describing the metabolism of the degradation products.

[0113] The ecotoxicity determination unit 118 may be coupled to the output and / or control unit 115. The biodegradability or ecotoxicity of the chemical material may then be provided via the output unit 115.

[0114] Optionally, the apparatus 110 may include a control unit 115 adapted to provide control and / or monitoring signals for controlling the production process of the production system 120 based on the determined biodegradability and / or ecotoxicity. In particular, the control unit 115 is preferably adapted to provide control and / or monitoring signals indicating the use or production of a chemical material (e.g., a polymer) whose biodegradability and / or toxicity has been determined, such as receiving the target biodegradability and / or target toxicity of a polymer, comparing the received target biodegradability and / or toxicity with the determined biodegradability and / or toxicity, and providing control and / or monitoring signals in accordance with the comparison. Furthermore, the control and / or monitoring signals may indicate a mechanically viable synthesis specification of the chemical material (e.g., a polymer) whose biodegradability and / or toxicity has been determined, when the result of the comparison indicates that the determined biodegradability is within a predetermined range around the target biodegradability, and / or the result of the comparison indicates that the determined toxicity is within a predetermined range around the target toxicity. However, the control unit 115 may also be adapted to provide control signals indicating mechanically viable synthesis specifications for another chemical material, for example, utilizing or including each chemical material, to control and / or monitor the production process of another chemical material based on the determined biodegradability and / or toxicity. Furthermore, the control unit 115 may provide control and / or monitoring signals to control and / or monitor the habitat for biodegradation of polymers, for example, in a waste treatment facility. For example, target biodegradability may be satisfied with respect to specific habitat descriptors, and the control unit 115 may be adapted to provide control signals to control the facility so that these habitat characteristic values ​​are satisfied.

[0115] Figure 2 provides a schematic and illustrative flowchart of a method for producing decomposition products of chemical materials, particularly polymers or functional chemical compounds.

[0116] Method 200 includes a first step 210 of providing a digital representation of a chemical material. In particular, providing a digital representation in this step may follow the principles described above with respect to the digital representation providing unit 111. Furthermore, step 220 may provide biodegradable habitats showing habitat characteristic values ​​of habitat descriptors that affect the biodegradation of the chemical material in each habitat. In particular, biodegradable habitat characteristics showing the microbial environment and / or enzymes may be provided. For this step 220 as well, the principles described above may apply, for example, with respect to the habitat providing unit 112. Furthermore, step 230 provides a biodegradation model adapted to determine the degradation products of the chemical material based on the digital representation. As described in more detail already above, providing a degradation model may also refer to the selection of a degradation model based on the provided biodegradable habitats. Furthermore, the degradation model is a data-driven model parameterized with respect to the biodegradable habitats so that the degradation products of the chemical material can be determined based on the digital representation. In general, steps 210, 220, and 230 may be performed in any order or even simultaneously. In the next step 240, the degradation products may be generated based on the digital representation of the chemical material and the degradation model. In an optional step 250, the decomposition products may then be provided, for example, to a user interface, and as a result, the determined decomposition products of the chemical material may be displayed on a display. In an optional step 251, the biodegradation of the chemical material may be determined as described with reference to Figure 1. In an optional step 252, the toxicity of the chemical material and / or decomposition products may be determined as described in more detail with reference to Figure 1.

[0117] However, in step 250, the method may additionally or alternatively include generating control and / or monitoring signals that enable control and / or monitoring of the production process of products, such as chemical materials and / or products containing chemical materials, as already described in detail above.

[0118] Figure 3 provides a schematic and illustrative flowchart of a method for training a data-driven decomposition model, for example, as used in Method 200 described in relation to Figure 2.

[0119] Generally, Method 300 can be performed by each unit of the training apparatus 130 described with respect to Figure 1, for example. Method 300 includes step 310 of providing training data for training a data-driven decomposition model. The training data includes a) digital representations of a plurality of chemical materials and b) decomposition products associated with each training chemical material in each biodegradable habitat, representing the enzymatic environment in the biodegradable habitat, and the training data may be provided in accordance with the principles described above with respect to the training data providing unit 131 described with respect to Figure 1. The Method further includes step 320 of providing a data-driven trainable decomposition model, such as a machine learning-based decomposition model, such as a neural network. Generally, steps 310 and 320 can be performed in any order or even simultaneously. Method 300 then further includes step 330 of training a provided data-driven decomposition model based on the provided training data, for example by changing parameters in the data-driven trainable decomposition model, so that the trained decomposition model is adapted to generate decomposition products of chemical materials based on the digital representations of the chemical materials. In step 340, the trained disassembly model can then be provided, for example, by storing the trained biodegradation model in a memory device, or by directly providing the trained disassembly model to the device 130, as described with respect to Figure 1.

[0120] Figure 4 shows an exemplary system 700 for producing chemical products based on synthesis specifications generated according to the present invention.

[0121] In this example, the system includes a user interface 710 and a processor 720 associated with a control unit 740. The user interface 710 and processor 720 are associated with or implemented according to the principles described above, and in particular, may be adapted to perform a computer-implemented method for determining a target polymer and / or synthesis specifications based on the determined biodegradability, as described above. The control unit 740 is configured, for example, to receive control data generated according to the present invention as described above, and in particular to receive control data generated based on the synthesis specifications of a polymer, including the target biodegradability. In this example, the control data is provided from a database 730, but in other examples, the control data may also be provided from a server or any other computing unit for distributing data. Containers 750 and 752 each contain components of a chemical product, such as prepolymers, catalysts, etc. Generally, there are three or more containers, but in this example only two are shown for illustrative purposes. Valves 760 and 762 are associated with containers 750 and 752. Valves 750 and 752 may be controlled to deliver appropriate amounts of each component to the reactor 770 according to the synthesis specifications. The motor 800 of the mixer 780 can also be controlled by the control unit according to the synthesis specifications. The optional heater 790 can also be controlled according to the synthesis specifications. Finally, the outlet valve 810, which is in fluid communication with the reactor, can be controlled by the control unit to supply the chemical product to a container or test system 820.

[0122] Figure 5 schematically and illustratively shows the biodegradation pathway of molecule 500, in this case N-propyl-1,3-propanediamine. The enzymatic pathway is governed by enzymes I 510 and II 520. Enzyme I induces a catabolic reaction 530, yielding the first initial degradation product 540. Enzyme II induces a second catabolic reaction 550, yielding the second initial degradation product 560. The second initial degradation product may then be degraded by enzyme IV, which induces a catabolic reaction, resulting in a residual degradation product 570, which in this example may not be further biodegradable. As a result, molecule 500 is not completely biodegradable. The first initial degradation product 540 may be further degraded via enzyme III, yielding a secondary degradation product 580. Enzymes V and VI may then degrade the secondary degradation product to further produce degradation products 585 and 590.

[0123] Figure 6 illustrates and schematicly shows possible user interfaces for interfacing with a processor that performs the above-described method for generating decomposition products of chemical materials (e.g., polymers or functional chemical compounds).

[0124] In this example, the input screen is shown on the left. The input screen allows for the definition of the chemical material from which the degradation products should be produced. In this case, the chemical material is n-propyl-13-propanediamine. In this example, the input screen allows for the input of which applicable properties should be determined (in this case, biodegradability and toxicity). Additional applicable properties may be determined, for example, based on their respective predictive models for each additional applicable property, or by any other known method. Furthermore, the input screen allows for the input of the type of biodegradable habitat, indicating the enzymatic environment in the biodegradable habitat. However, this can be omitted if the habitat is derived from other information, such as information applicable only to wastewater from a measurement method selected for biodegradability, as in this case. In general, the input may also refer to defining further information, such as habitat characteristic values, intended use, measurement method, etc. The user interface further includes output for displaying the degradation products. In this example, the complete enzymatic pathway of the degradation process is displayed. In this example, it can be shown that good predictive accuracy can be achieved when using polymer descriptor types that refer to the molar weight of the polymer, the amount of subgroups, and the hydrophilicity of the polymer. The values ​​of such polymer descriptors can then be determined according to the principles described above for the defined polymer. An exemplary output screen is shown on the right side of Figure 6. In this case, the output screen provides the results of the generation of degradation products for the chemical product and habitat defined on the input screen using one of the degradation models described above. In this example, the results further state that the chemical material is not biodegradable, and that the biodegradation or degradation products are toxic.

[0125] This disclosure has been described in conjunction with several preferred embodiments and examples. However, a person skilled in the art who practices the claimed invention can understand and implement other variations by examining the drawings, this disclosure, and the claims.

[0126] Any steps presented herein can be performed in any order. The methods disclosed herein are not limited to any particular order of these steps. It is not required that different steps be performed in a specific location or on a specific node of a distributed system; that is, each step may be performed on a different computing node with different equipment / data processing.

[0127] As used herein, “identify” also includes “initiate or cause to identify,” “generate” also includes “initiate and / or cause to generate,” and “provide” also includes “initiate or cause to identify, generate, select, transmit and / or receive.” “Initiate or cause to perform an action” includes any processing signal that triggers a computing node or device to perform the respective action.

[0128] In the claims and this specification, the term “including” does not exclude other elements or steps, and the indefinite article “a” or “an” does not exclude plural. A single element or other unit may perform the function of several entities or items described in the claims. The mere fact that certain means are described in different dependent claims does not imply that a combination of these means cannot be used in a favorable implementation.

[0129] A single unit or device may satisfy the functions of multiple items described in the claims. The mere fact that certain means are described in different dependent claims does not indicate that a combination of these means cannot be used advantageously.

[0130] Procedures performed by one or more units or devices, such as providing physicochemical parameters and biodegradation models for functional chemical compounds, determining biodegradability, and providing biodegradability, may be performed by any number of other units or devices. These procedures may be implemented as program code means in a computer program and / or as dedicated hardware.

[0131] Computer program products may be distributed in storage / medium on suitable media such as optical storage media or solid-state media, supplied together with or as part of other hardware, but may also be distributed in other forms, for example, via the Internet or other wired or wireless telecommunication systems.

[0132] Any unit described herein may be a processing unit that is part of a classic computing system. A processing unit may include a general-purpose processor, a field-programmable gate array (FPGA), an application-specific integrated circuit (ASIC), or any other dedicated circuit. Any memory may be physical system memory that is volatile, non-volatile, or a combination of both. The term “memory” may include any computer-readable storage medium, such as a non-volatile mass storage device. If the computing system is distributed, the processing power and / or storage power may also be distributed. A computing system may include multiple structures as “executable components.” The term “executable component” is a structure that is well understood in the computing field as a structure that may be software, hardware, or a combination thereof. For example, when implemented in software, a person skilled in the art will understand that the structure of an executable component may include software objects, routines, methods, etc., that can be executed on the computing system. This may include both executable components in the heap of the computing system or executable components on a computer-readable storage medium. The structure of an executable component may reside on a computer-readable medium such that, when interpreted by one or more processors of the computing system, for example, a processor thread, it causes the computing system to perform a function. Such structures may be structured to be directly computer-readable by a processor, for example, when the executable components are binary, or to be interpretable and / or compiled to produce such binary that is directly interpretable by a processor, whether, for example, single-stage or multi-stage. In other examples, structures may be hardcoded logic gates or hardwired logic gates that are implemented exclusively or nearly exclusively in hardware, for example, in a field-programmable gate array (FPGA), an application-specific integrated circuit (ASIC), or other dedicated circuitry.Accordingly, the term “executable component” is a term for a structure that is well understood by those skilled in the art of computing, whether implemented in software, hardware, or a combination thereof. Any embodiment described herein is described with reference to an operation performed by one or more processing units of a computing system. If such operation is implemented in software, one or more processors direct the operation of the computing system in response to the execution of computer executable instructions constituting the executable component. The computing system may also include communication channels that enable the computing system to communicate with other computing systems, for example, via a network. “Network” is defined as one or more data links that enable the transmission of electronic data between computing systems and / or modules and / or other electronic devices. When information is transferred to or provided to a computing system via a network or another communication connection, such as hardwired, wireless, or a combination of hardwired and wireless, the computing system appropriately considers the connection to be a carrier medium. The carrier medium may include networks and / or data links that can be used to carry desired program code means in the form of computer executable instructions or data structures and can be accessed by a general-purpose computing system or a dedicated computing system or a combination thereof. Not all computing systems require a user interface, but in some embodiments, the computing system includes a user interface system used to interface with a user. The user interface functions as an input or output mechanism to the user, for example, via a display.

[0133] Those skilled in the art will understand that at least part of the present invention can be implemented in network computing environments having many types of computing system configurations, including personal computers, desktop computers, laptop computers, message processors, handheld devices, multiprocessor systems, microprocessor-based or programmable home appliances, network PCs, minicomputers, mainframe computers, mobile phones, PDAs, pagers, routers, switches, data centers, and wearable devices such as eyeglasses. The present invention can also be implemented in a distributed system environment in which local and remote computing systems linked over a network by either hardwired data links, wireless data links, or a combination of hardwired and wireless data links work together to perform tasks. In a distributed system environment, program modules can be located on both local and remote memory storage devices.

[0134] Those skilled in the art will understand that at least part of the present invention may be implemented in a cloud computing environment. A cloud computing environment may, but is not required, be distributed. If distributed, a cloud computing environment may be internationally distributed within an organization and / or have components held across multiple organizations. In this specification and the following claims, “cloud computing” is defined as a model that enables on-demand network access to a shared pool of configurable computing resources, such as networks, servers, storage devices, applications, and services. The definition of “cloud computing” is not limited to any of the many other benefits that may be obtained when such a model is deployed. The computing system in the drawings includes various components or functional blocks that can implement the various embodiments disclosed herein, as described. These various components or functional blocks may be implemented on a local computing system, or on a distributed computing system that includes elements residing in the cloud or implementing a form of cloud computing. These various components or functional blocks may be implemented as software, hardware, or a combination of software and hardware. The computing system shown in the drawings may include more or fewer components than those shown, and some of the components may be combined where circumstances permit.

[0135] Any disclosure and embodiment described herein relates to the methods, systems, apparatus, and computer program elements described above, and vice versa. Advantageously, any advantages provided by any of the embodiments and examples apply equally to all other embodiments and examples, and vice versa.

[0136] All terms and definitions used herein are to be understood in a broad sense and have a general meaning.

Claims

1. A computer-based method for generating decomposition products of chemical materials, - Steps to provide the target chemical material, - A biodegradable habitat, the step of providing a biodegradable habitat that exhibits an enzymatic environment in the said biodegradable habitat, - A step of providing a decomposition model that relates chemical materials and the biodegradable habitat to decomposition products. - A step of generating decomposition products based on the provided target chemical material and the decomposition model, - Step of providing the decomposition product. A method performed by a computer, including the following.

2. The method according to claim 1, further comprising providing a biodegradation test method, wherein the provided biodegradation test method represents a standardized biodegradation test method for experimentally determining the biodegradation of a chemical material, and the enzyme environment is selected based on the provided biodegradation test method.

3. The method according to any one of the preceding claims, wherein the biodegradable habitat refers to 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 the habitat descriptor refers to at least one of the salinity, sedimentation type, oxygen level, location, sample depth, water temperature, nutrient concentration, pH value, environmental type, and the enzyme environment.

5. The method according to 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 according to 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 the 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 origin, nutrient concentration, microbial community, and enzymatic environment.

8. The method according to any one of the preceding claims, wherein the habitat characteristic values ​​of the habitat descriptor are stored in association with their respective geographic locations, and the provision of a biodegradable habitat means providing the geographic location of the habitat and obtaining the habitat characteristic values ​​of the geographic location from a storage device.

9. The method according to any one of the prior claims, wherein the decomposition model may be a data-driven model.

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

11. The method according to claim 9 or 10, wherein the training data may include a representation of the chemical material, a representation of the habitat to which the chemical material was exposed, and one or more fragments 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 degradation model may be an enzyme pathway model.

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

14. An apparatus for producing decomposition products of a target chemical material, - A digital representation providing unit (111) for providing the aforementioned chemical material, - A habitat provision unit (112) for providing a biodegradable habitat, wherein the biodegradable habitat represents an enzymatic environment in the biodegradable habitat, and the habitat provision unit (112) - A model providing unit (113) for providing a decomposition model habitat, wherein the biodegradation model is adapted to produce decomposition products of chemical materials in each of the biodegradation habitats, and the biodegradation model is a data-driven model or an enzyme pathway model, and the model providing unit (113) - Based on the decomposition model, the provided biodegradable habitat and the chemical material, a generating unit (114) for generating the decomposition products of the chemical material and A device that includes this.

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

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