Method for generating production safety data

Abstract

The disclosure relates to a method for generating product safety data associated with a product. Safety concern classes are provided. A data structure is provided relating a) digital assets, b) composition data and, c) substance safety data including a classification relating to predefined safety concern classes. Based on the provided data structure, identify substances of concern based on the provided safety concern classes. Based on the data structure, provide associated substance quantities of the substances of concern. The product safety data is generated based on the provided substance quantities of the chemical substances of concern, wherein the product safety data is associated with a production quantity of the chemical substances of concern. The product safety data is provided for planning, controlling and / or monitoring a production process of a chemical product.

Description

[0001] 241101W001

[0002] 1

[0003] METHOD FOR GENERATING PRODUCTION SAFETY DATA

[0004] TECHNICAL FIELD

[0005] The disclosure relates to the field of planning, controlling and / or monitoring of safety associated with chemical production processes.

[0006] TECHNICAL BACKGROUND

[0007] Today, chemical production often utilizes chemical production networks, production facilities that produce more than one chemical product and / or large-scale production facilities which produce one or more chemical products in huge quantities. This leads to multiple interconnected chemical production processes often utilizing a plurality of chemical substances that might spread over multiple separate production entities, facilities, etc. As a result, it is often difficult to monitor when, where and how much of a chemical substance of concern is utilized. Although locally respective safety measures are always implemented, controlled and monitored when respective chemical substances of concern are part of the local production process, for the overall planning, monitoring and controlling of such safety measures on a larger scale in a complex chemical production environment, it is however often difficult to access the required data.

[0008] SUMMARY OF THE DISCLOSURE

[0009] In the context of today's complex chemical production processes improving planning, monitoring and controlling of safety measures on a larger scale in a complex chemical production environment would be advantageous.

[0010] Since the disclosure provides a data structure that relates digital assets including a representation of respective chemical products produced or to be produced, b) composition data comprising substance quantities and digital identifiers associated with one or more chemical substance associated with the one or more chemical products, and, c) substance safety data associated with the one or more chemical substances, the substance safety data including a classification relating to one or more predefined safety concern classes,, by accessing any of the respective data entities, for instance, the digital asset, a composition data, a chemical substance or safety data, the relations provided by the data structure allows also the accessing of any one of the other data entities. This allows to determine via the data structure the utilization of respective chemical substances of concern throughout even very complex production processes. Based on the accessible data respective production safety data may be generated that allow to track the quantity of utilized chemical substances of concern throughout a chemical production. Accordingly, the generated production safety data allows to improve planning, monitoring and controlling of safety measures on a larger scale in a complex chemical production environment would be advantageous.

[0011] In a first aspect, a method, in particular, computer-implemented method, for generating product safety data associated with one or more chemical products produced or to be produced by a chemical production process is disclosed, wherein the method comprises i) providing one or more selected safety concern classes defining chemical substances of concern, ii) providing a data structure relating a) digital assets including a representation of respective chemical products produced or to be produced, b) composition data comprising substance quantities and digital identifiers241101W001

[0012] 2

[0013] associated with one or more chemical substance associated with the one or more chemical products, and, c) substance safety data associated with the one or more chemical substances, the substance safety data including a classification relating to one or more predefined safety concern classes, ill) identifying, based on the provided data structure, one or more chemical substances of concern based on the one or more selected safety concern classes, iv) providing, based on the data structure, associated substance quantities of the one or more chemical substances of concern based on the identified chemical substances of concern, v) generating the product safety data based on the provided substance quantities of the one or more chemical substances of concern, wherein the product safety data is associated with a production quantity of the one or more chemical substances of concern, wherein the production quantity is associated with the production process of the one or more chemical products, and vi) providing the generated product safety data for planning a production process of the one or more chemical products, and / or controlling and / or monitoring a production process of the one or more chemical products.

[0014] In a further aspect, an apparatus for generating product safety data associated with one or more chemical products produced or to be produced by a chemical production process is disclosed, wherein the apparatus comprises one or more processors configured to carry out a method comprising the steps of I) providing one or more selected safety concern classes defining chemical substances of concern, ii) providing a data structure relating a) digital assets including a representation of respective chemical products produced or to be produced, b) composition data comprising substance quantities and digital identifiers associated with one or more chemical substance associated with the one or more chemical products, and, c) substance safety data associated with the one or more chemical substances, the substance safety data including a classification relating to one or more predefined safety concern classes, ill) identifying, based on the provided data structure, one or more chemical substances of concern based on the one or more selected safety concern classes, iv) providing, based on the data structure, associated substance quantities of the one or more chemical substances of concern based on the identified chemical substances of concern, v) generating the product safety data based on the provided substance quantities of the one or more chemical substances of concern, wherein the product safety data is associated with a production quantity of the one or more chemical substances of concern, wherein the production quantity is associated with the production process of the one or more chemical products, and v) providing the generated product safety data for planning a production process of the one or more chemical products, and / or controlling and / or monitoring a production process of the one or more chemical products.

[0015] In a further aspect, a system generating product safety data associated with one or more chemical products produced or to be produced by a chemical production process is disclosed, wherein the system comprises I) an apparatus as described above, and ii) one or more databases providing a data structure relating a) digital assets including a representation of respective chemical products produced or to be produced, b) composition data comprising substance quantities and digital identifiers associated with one or more chemical substance associated with the one or more chemical products, and, c) substance safety data associated with the one or more chemical substances, the substance safety data including a classification relating to one or more predefined safety concern classes.241101W001

[0016] 3

[0017] In a further aspect, a computer program product for generating production safety data configured to cause an apparatus as described above to perform a method as described above, when the computer program product is carried out on the apparatus.

[0018] In a further aspect, a customer interfacing method is disclosed, wherein the customer interfacing method comprises the steps of i) receiving a customer request associated with one or more safety concern classes and / or products produced or to be produced, ii) accessing an apparatus as described above and processing the user request to generate product safety data, iii) providing the product safety data to the customer. The step of accessing can further comprise performing one or more of the steps of the method described above for generating product safety data. The customer interfacing method may also be referred to as user interfacing method.

[0019] In a further aspect, a validation method is presented for validating the product safety data, wherein the method comprises i) providing product safety data, ii) validating the product safety data, wherein the product safety data is produced by a method as described above.

[0020] In a further aspect a utilization of the product safety data generated according to the method as described above for planning, monitoring and / or controlling a production process of a product produced or to be produced is disclosed.

[0021] In a further aspect a utilization of the method, apparatus and / or system as described above for generating product safety data is disclosed.

[0022] In a further aspect, product safety data are presented generated according to any one of the method as described above, the apparatus as described above and the computer program product as described above.

[0023] In a further aspect, using a method as described above, an apparatus as described above and / or a computer program product as described above for providing product safety data is disclosed.

[0024] The method may be performed as computer-implemented method by any computer system or a network of computer systems. The method may be performed in a cloud computing environment. The method may be performed in a distributed computing environment. The method may be realized as software providing instructions that cause a computer hardware to perform the steps of the method when implemented on a computer or can directly be implemented into a hardware of a computer or may be realized as a combination of both.

[0025] Product safety data is associated with the production of one or more chemical products. Product safety data can comprise information for planning, monitoring and / or controlling a chemical production process of the one or more chemical products produced or to be produced. Product safety data may be configured for deriving safety instructions for planning, monitoring and / or controlling a chemical production of the one or more chemical products produced or to be produced. By deriving production quantities of chemical substances of concern across interconnected production241101W001

[0026] 4

[0027] processes based on predefined safety concern classes, the method enables automated, system-level planning and control of chemical production with respect to safety-relevant substance usage, which is particularly beneficial as it allows reducing manual safety assessment effort and improves consistency of safety-critical production decisions.

[0028] The product safety data can comprise one or more safety instructions associated with the planning, monitoring and / or controlling of a production process of one or more chemical products. The product safety data, in particular, the safety instructions, may be configured to be implementable into a respective planning, monitoring and / or controlling system associated with a chemical production. For example, the product safety data, in particular, the safety instructions, may be configured to be implementable into a manufacturing execution system and / or an enterprise resource planning (ERP) system. The planning, controlling and / or monitoring of production process can comprise the planning, controlling and / or monitoring of a transport of one or more substances associated with the product and / or of the product itself, procurement of one or more substances associated with the product and / or of the product itself, a production of one or more substances associated with the product and / or of the product itself, a storage of one or more substances associated with the product and / or of the product itself, customer related processes associated with the product and / or of the product itself. The planning, controlling and / or monitoring can comprise actions related to reporting, regulating, operating, selecting, observing, supervising, etc. events associated with one or more substances associated with the product and / or with the product itself. The product safety data can relate to further safety relevant data that is related to the respective substances associated with the production of one or more chemical products. This product safety data can include, for instance, information on safety concern classes, regulatory information, study results to derive safety concern classes, composition data of the chemical substances, e.g. to include substance impurities in the assessment and derivation of respective safety concern classes, etc.

[0029] Chemical products may be any products that are produced or to be produced by an entity of the chemical industries. The chemical product may be a chemical element, a chemical compound, a chemical mixture, etc. The chemical product can refer to any product that is provided to a consumer of the chemical product, wherein the consumer may be a further part of the chemical industries, for instance, utilizing the chemical product for producing a further chemical product, or may be an end consumer utilizing the chemical product in his / her daily life or work environment. The chemical product may be a product that is currently produced, for instance, in a continual or batch production process. The chemical product may be a product that has been produced. For example, the product can refer to a production that has been obtained. In this case the product safety data may be configured to be associated with a planning of a further production of the product or for a monitoring of the production process after the production, for instance, to assess if the safety instructions have been met during the production. Moreover, the monitoring can comprise reporting the respective product safety data for review and validation of the production process of the product. The chemical product may be a product to be produced. In this case the product safety data may be configured to be associated with a planning of the production. The product safety data may be configured to be associated with a controlling and / or monitoring of the future production of the chemical product.241101W001

[0030] 5

[0031] The production process of the chemical product is associated with one or more chemical substances. For example, the production process of the chemical product can comprise utilizing one or more chemical substances, for example, as reactants, catalysts, surfactants, inhibitors, impurities, etc. The production process of the chemical product can also be associated with chemical substances referring to one or more intermediate products that are produced during the production process. The intermediate products may be consumed at least partly later in the production process of the product or may be part of waste and / or emissions associated with the production process of the product. The association of the production process of the chemical product can further refer to chemical substances utilized to enable the chemical production of the chemical product, for instance, substances providing an environment in which a chemical reaction takes place without being themselves part of the chemical reaction, substances utilized for preparing hardware utilized in the chemical production, like disinfectants, detergents, repellents, etc., substances utilized for priming or preparing waste produced during a chemical production of the chemical product, etc. Accordingly, the association of the chemical product with a chemical substance with respect to the production process of the chemical product may be direct, when the chemical substance is directly utilized for producing the chemical product or indirect, for instance, by being utilized to enable the production of the chemical product. Chemical substances may directly be associated with a production process of the one or more chemical products. The production process can comprise the procurement of one or more of the substance and / or product itself, the transport of one or more of the substance and / or product itself, the chemical production of one or more of the substance and / or product itself, the storage of one or more of the substance and / or product itself, the waste management associated with of one or more of the substance and / or product itself, the packaging of one or more of the substance and / or product itself, etc.

[0032] The one or more chemical substances may be mixtures, chemical compounds, or chemical elements. The one or more chemical substances may be raw materials, intermediates or products. Chemical substances may refer to chemical components of the chemical product. The one or more chemical substances may be defined by a respective rule dataset. For example, the rule dataset can determined and define which substances are referred to as being associated with a production process of a product. In another example, the rule dataset can determine and define whether the substance refers to a mixture, chemical compound or chemical element. In an embodiment, the substance can refer to any chemical element and its compounds in the natural state or obtained by any manufacturing process with the exception of radioactive substances. In this embodiment, the chemical product may be a mixture or solution composed of two or more substances.

[0033] The method comprises providing one or more selected safety concern classes defining chemical substances of concern. The providing can refer to receiving the selected safety concern classes, for instance, from a database on which the selected safety concern classes are already stored or a user interface at which the user selects the safety concern classes, and providing the same for further processing. The providing can comprise accessing a respective database and / or user interface for retrieving the respective selected safety concern classes and providing the same for further processing. For example, the providing of the one or more selected safety concern classes can comprise providing a user with a respective user interface on which the respective safety concern classes may be selected, for instance, by a respective input of the user and then provided for further processing. Providing of the one or more241101W001

[0034] 6

[0035] selected safety concern classes may comprise accessing a rule data set provided, for instance, by a respective rule database, storing one or more rule data sets, and determining the selected safety concern classes from a respective rule data set. For example, the rule data set can comprise one or more safety concern classes with which the rules of the rule data set are concerned.

[0036] A rule data set may be an internal rule data set that is concerned with internal rules set by a producer of the chemical products. The rule data set may be an external rule data set that is set by a party external to the producer of the chemical products. Rule data set may be associated with a regulatory requirement. The regulatory requirement may be provided by a respective regulatory body. For example, the regulatory requirement may be a standard requirement, a legal requirement, and / or a certification requirement. A standard requirement, for instance, may be set by a respective standard organization. A legal requirement can set by a respective legal representative or legal body. A certification requirement may be set by a respective certification organization. In contrast to data access authorization rules, the rule data set used for generating the product safety data may be configured to derive one or more control-relevant output that directly affect technical operation parameters of a chemical production process. A control-relevant output may be a machine-processable output derived from product safety data that is configured to be consumed by a technical system such as ERP, logistics control, to adapt, constrain, or control a physical or operational process. In particular, the rule data set instead of being used to control access to data entities, may be used to control or constrain physical production, transport, storage or handling of chemical substances of concern based on their aggregated production quantities. In an embodiment, generated product safety data may comprise one or more control-relevant outputs, wherein the control-relevant outputs may be machine-readable parameters, control signals or constraint indicators configured to be processed by a production planning, monitoring or control system in order to technically adapt a chemical production process. In an embodiment, the one or more control-relevant outputs may comprise quantitative constraints derived from the production quantity of at least one chemical substance of concern, wherein the constraints may define permitted, restricted or prohibited operating ranges for the production of one or more chemical products.

[0037] The selected safety concern classes define chemical substances of concern. Safety concern classes refer to classes that classify chemical substances with respect to a safety of the chemical substances. The safety concern classes may be determined based on respective characteristics of the chemical substances that are relevant for the safety of the chemical substances. Thus, the classification of the chemical substances into the safety concern classes is based on respective characteristics of the chemical substances that can, for instance, be measured or calculated. The characteristics defining a safety concern class may be set based on internal or extern predetermined rules, intended applications or other internal considerations. For example, the safety concern classes themselves may be defined by the respective rule data set also defining the selected safety concern classes and / or the substances. The safety concern classes can, for instance, refer to classes associated with an environmental impact of a chemical substance, a health impact of a chemical substance, a general safety hazard of the chemical substance, etc. For instance, with respect to an health impacts of chemical substances, the safety concern classes can refer to a chemical substance that has been assigned to one or more hazard categories, such as carcinogenicity, germ cell mutagenicity, reproductive241101W001

[0038] 7

[0039] toxicity, endocrine disruption for human health, respiratory sensitization, skin sensitization, specific target organ toxicity after repeated exposure, specific target organ toxicity after single exposure, acute toxicity, skin irritation, etc. Safety concern classes referring to an environmental impact can refer to a chemical substance that has been assigned to one or more hazard categories, such as endocrine disruption for environment, persistent, mobile and toxic or very persistent and very mobile, persistent, bioaccumulative and toxic or very persistent and very bioaccumulative, toxic for aquatic or terrestric organisms (acute or chronic), etc. General or physicochemical safety concern classes can refer to a chemical substance being flammable, explosive, oxidizing, corrosive, ozone depleting, etc. Safety concern classes can also refer to classes for which there is scientific evidence of probable serious effects to human health or the environment which give rise to an equivalent level of concern to those of other substances assigned to one or more of above hazard classes and which are identified on a case-by-case basis in accordance with rules set out in internal or external regulatory frameworks.

[0040] A chemical substance of concern, which also be referred to simply as substance of concern (SoC), may refer to a chemical substance or mixture which, due to its intrinsic physicochemical, toxicological and / or ecotoxicological properties, is associated with an identified or potential adverse effect on human health and / or the environment. A substance of concern may be subject to regulatory attention, restriction, authorization, classification, or monitoring under applicable chemical safety legislation, for instance, under Regulation (EC) No 1907 / 2006 (REACH) and / or Regulation (EC) No 1272 / 2008 (CLP). It should be understood that the term substance of concern does not require formal inclusion of the substance in a specific regulatory list and may encompass substances identifiable by objective technical criteria relating to hazard, exposure, persistence, bioaccumulation and / or regulatory relevance. Chemical substances of concerns are chemical substances that fall within the selected safety concern classes. The chemical substances of concern can also fall into further safety concern classes in addition to the selected safety concern classes. Moreover, chemical substances of concern can also fall within more than one selected safety concern class. Thus, the chemical substances of concern do not generally define chemical substances that fall within any safety concern class but only refer to chemical substances that fall within at least one of the selected safety concern classes. A list of potential chemical substances of concern and respective concern classes may be found, for instance, in the CLP-ECHA regulation annex. Substance of concern can also be substances of very high concern. Put differently, a chemical substance of concern or simply a substance of concern may refer to a chemical substance classified, based on intrinsic physicochemical, toxicological and / or ecotoxicological properties, into at least one predefined safety concern class, for instance, into a predefined human and / or environmental safety concern class.

[0041] The method further comprises a step of providing a data structure. The providing of the data structure can comprise, for instance, accessing one or more databases in which the data structure is stored and providing the data structure for further processing, for instance, for accessing the data structure and retrieving data entities stored associated with the data structure. The data structure may be realized in form of a software substance, a hardware substance or a combination of both. The data structure may be realized in the form of one or more databases storing respective relations between the data entities and optionally also the data entities, wherein the data structure is configured to provide access to the data entities via the relations. The data entities associated with the data structure may be241101W001

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[0043] provided by one or more data owners and may be stored in respective databases associated with a respective data owner. The relation between the data entities may be configured to connect the data entities provided by different data owners and stored on different databases. Accessing the data structure can comprise, for instance, accessing one or more data entities over the respective relations between the data entities, for instance, by following the relation from one data entity to another data entity.

[0044] The relations may be configured to provide access to a data entity via another data entity. For example, the relations may be realized as data links such that an interaction with one data entity leads to accessing another data entity. The relations may be provided by associating an entity with a respective system identification that is configured to provide access to the respective other entity. The system identification may be any identification that is utilized for accessing a respective entity. The system identification may be a respective product identifier, substance identifier, etc. The relations can also be provided by a graph database wherein the data entities, for instance, a digital asset of a chemical product and a digital asset of the one or more chemical substances can form nodes in the graph database and information like the quantities of the chemical substances utilized in the chemical production of the chemical product can form the edges of the graph database. The relations can comprise an authorization instance, wherein the authorization instance determines if a data consumer requesting to use the relation has the authority to do so. Respective access rights may be stored together with data consumer IDs and may be accessed by the authorization instances provided by the relations. This allows to increase the data security at different levels of the stored data.

[0045] The data structure relates a) digital assets including a representation of respective chemical products produced or to be produced, b) composition data comprising substance quantities and digital identifiers associated with one or more chemical substance associated with the one or more chemical products, and, c) substance safety data associated with the one or more chemical substances, the substance safety data including a classification relating to one or more predefined safety concern classes. The digital assets, composition data, chemical substances, and substance safety data can refer to data entities related by the data structure. The digital assets, composition data, chemical substances, and substance safety data may be provided by one or more data owners storing the data entities on a respective data owner database.

[0046] A digital asset of a chemical product can represent a data entity that is related to composition data as further data entity which comprises digital identifiers associated with chemical substances as further dated entity that is related to substance safety data. Thus, by accessing any of the respective data entities, for instance, the digital asset, a composition data, a chemical substance or substance safety data, the relations provided by the data structure allows also the accessing of any one of the other data entities.

[0047] A digital asset of a chemical product includes a representation of the real-world chemical product in the digital world. The digital asset may be digitally connected to the chemical product, for instance, via a chemical product passport relating a digital representation of the chemical product with a real-world representation of the chemical product. The digital asset of the chemical product may be accessed via a digital identifier of the respective chemical product. A241101W001

[0048] 9

[0049] digital identifier may be any unique digital representation that uniquely connects the digital identifier to the digital asset and thus to the chemical product. For example, the digital identifier may be a UUID, a CAS number, an internal production number, a bar or QR code, a URL, an RFID identifier, etc.

[0050] Composition data can comprise any information associated with the production process of the chemical product that is related to the composition of the chemical product or the chemical substances contained in the chemical product. The composition data can comprise instructions utilized for producing the chemical product. In particular, the composition data comprises substance quantities and digital identifiers associated with chemical substances associated with the production process of the chemical product. The substance quantities and digital identifiers associated with the chemical substances may be provided by a recipe of the chemical product that is either part of the composition data or may be used to derive the composition data. The recipe represents the instructions for preforming the chemical and / or physical processes to produce the chemical product. For example, the recipe can comprise a chemical equation and / or process parameters for controlling a chemical reaction. The quantities and digital identifiers associated with chemical substances may be provided by a bill of materials of the chemical product provided as part of the composition data. A bill of materials can comprise a list of the chemical substances and their quantities utilized in the production of the chemical product. The quantities and digital identifiers of the chemical product provided as part of the composition data can also be associated with substances that are generated as intermediates, waste and / or emission during the production process. The composition data can comprise or be related to a digital representation of a process flow of the production process. The process flow may be configured to derive substances associated with the production process of the product, for example, to derive intermediates, waste, emissions, raw materials, etc. The composition data can comprise publicly available information, like safety data sheets, product consumer information, etc. that is configured to derive substances associated with the production process of the product.

[0051] In an embodiment, a substance related to the chemical product can itself be a mixture or can comprise or be related to further substances, for instance, additives, contaminants, etc. In this case the composition data may be related to the respective other substances. Additionally or alternatively, in this case the substance may be related to the respective other substances, and quantities of the other substances may be derived from this relations. The other substance may be substance of concern in itself, or can render the substance containing the additive to a substance of concern. For example, a substance comprising an additive may be stored in a database structure related to the additive and the amounts of the additive in the substance. Depending on the rule set the additive itself may be a substance of concern, or it can render the substance containing the additive to a substance of concern under predetermined conditions, for instance, if a predetermined quantity threshold for the additive in the substance is met.

[0052] Composition safety data comprises a classification of a respective chemical substance into one or more predefined safety concern classes. For example the composition safety data can comprise a list of safety concern classes associated with the respective chemical substance. The safety concern classes may be represented by respective names or digital identifiers that identify the safety concern classes in the list.241101W001

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[0054] Further, the method comprises identifying, based on the data structure, one or more chemical substances of concern based on the received one or more predetermined safety concern classes. Identifying the one or more chemical substances of concern can comprise accessing the database structure, following one or more relations of the data structure and retrieving one or more data entities from the data structure for further processing. Moreover, the identifying can comprise comparing safety concern classes associated with a chemical substance with the one or more selected safety concern classes and determining the respective chemical substance as being a chemical substances of concern if at least one safety concern class associated with the chemical substance falls within at least one selected safety concern class. Moreover, the method may comprise identifying the one or more substance of concern by comparing safety concern classes associated the ach chemical substance to selected safety concern classes.

[0055] The method comprises in a further step providing, based on the data structure, associated quantities of the one or more chemical substances of concern based on the identified chemical substances of concern. The providing can comprise accessing the data structure and following one or more of the relations provided by the data structure to retrieve and provide the respective quantities of the one or more chemical substances of concern. For example, the providing can comprise utilizing the digital identifiers of the identified chemical substances of concern and the provided relations to access the composition data comprising at least one of the identified chemical substances of concern and retrieving the respective associated substance quantity.

[0056] Substance quantities refer to the quantities of the one or more chemical substances that are provided as part of the composition data. The substance quantities may be provided as absolute or relative amounts of the respective chemical substance as defined by the composition data. For example, the substance quantity may be provided as part of a recipe indicating the amount of utilized chemical substance in relation to the absolute amount of produced chemical substance. The substance quantity can also be provided as a stoichiometric number, for instance, if the recipe refers to a chemical equation. The substance quantity can also be provided as an absolute amount of utilized chemical substance, for instance, defined by a bill of materials indicating how much of one or more chemical substances are utilized in a chemical production of a chemical product. The substance quantity can also be provided as a statistical quantities, for example, can refer to a maximal or minimal amount, an average amount, a typical, amount, a lower limit or a higher limit. Moreover, the substance quantity can also refer to a range referring to a amount between two values that is utilized in the production process. The substance quantity can also be provided as a lower or higher threshold for the amount of the substance. The statistical quantities are in particular suitable if an exact amount is not known, which may be the case for chemical reactions that in reality can highly depend on a plurality of parameters.

[0057] The method further comprises generating the product safety data based on the provided substance quantities. The product safety data is associated with the production quantity of the one or more chemical substances of concern. The product safety data may be associated with the production quantity by comprising the production quantity. The production quantity of the chemical substance of concern can refer to the substance quantity of the chemical substance of concern. However, the production quantity can also be related to the substance quantity of a chemical substance by a predetermined rule, in particular, a mathematical rule. For example, the production quantity that is associated with241101W001

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[0059] the production of the one or more chemical products may be the overall quantity of the chemical substance utilized in all productions of the one or more chemical products. Production quantity of a chemical substance may refer to the overall quantity of the chemical substance utilized in the overall production of one or more chemical product. Production quantity may be an absolute quantity referring to the absolute amount of the chemical substance of concern. However, the production quantity can also be a relative quantity referring to the relative amount of chemical substance of concern associated with the production of the one or more chemical products. The production quantity can also be a statistical quantity referring to an average, minimum, maximum, quantity above or below a predetermined threshold, etc. In an embodiment the production quantity comprises a volume of the substance in mass unit, for example, tonnes or kilograms, related to a producers own operations and those procured, for instance embedded in ingredients, semifinished products or final products.

[0060] The generating of the product safety data can refer to determining the production quantity based on the provided substance quantities. Further, the generating of the product safety data can comprise deriving one or more planning, monitoring and / or controlling actions from the determined production quantities. For example, the determined production quantity of a chemical substance of concern may be above a predetermined threshold and based on a respective planning rule set the production safety data can comprise instructions that decrease the production quantity of the respective chemical substance of concern. In another example, the determined production quantity allows to derive instructions on the storage, transportation, handling and processing environment of the respective chemical substance of concern with respect to the respective safety requirements and quantities of the substance of concern. Moreover, the production quantity of a chemical substance of concern further allows to monitor the respective production quantity of the chemical substance of concern throughout different parts of the production process, or throughout a respective production network. Moreover as part of the monitoring, the product safety data may be provided as a report configured such that respective planning, monitoring and / or controlling actions may be derived. For example, the report may be implementable in a respective monitoring system that is configured to compare substance quantities of the report with currently utilized or planned to be utilized quantities and determine respective differences that could trigger respective controlling or planning actions. Moreover, the production quantity of the chemical substance of concern may be derived by aggregating associated substance quantities across one or more interconnected production processes.

[0061] The method further comprises providing the product safety data for planning a production of the one or more chemical products, and / or controlling and / or monitoring a production of the one or more chemical products. For example, the planning, monitoring and controlling can refer to safety measures before, during and after a production of respective chemical products with respect to the utilized chemical substances of concern. The providing can comprise providing the product safety data to a respective digital system for planning, controlling and / or monitoring a production of the one or more chemical products. Moreover, the providing of the product safety data can refer to implementing the product safety data into a respective planning, controlling and / or monitoring system associated with the production of the one or more chemical products. For example, the providing of the product safety data can comprise implementing the product safety data into an enterprise resource planning system or a manufacturing execution system.241101W001

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[0063] In an embodiment, the method further comprises providing digital identifiers of one or more selected chemical products, wherein identifying of the chemical substances of concern comprises a) providing composition data of the one or more selected chemical products based on the digital identifiers associated with the digital assets of the respective selected one or more chemical products, b) providing, based in the data structure, safety data associated with one or more chemical substances defined by the composition data based on the digital identifiers of the one or more selected chemical products, and c) identifying, based on the safety data, the one or more chemical substances of concern from the one or more chemical substances. The providing of the digital identifiers of one or more chemical products can comprise receiving the digital identifiers from a database on which they are already stored or, for instance, via a user interface where a user selects the respective selected chemical products such that the digital identifiers may be provided. The provided digital identifiers may be associated with a database of a respective data owner. The data owner may be an owner of the digital asset associated with the chemical product. The selection of one or more chemical products allows to focus the product safety data on the selected one or more chemical products instead of all chemical products provided by the data structure. For example, the selected chemical products may be chemical products that are produced in the same chemical production plant, by the same chemical network, by a specific production entity, belong to a specific producer, are produced for a specific customer, etc.

[0064] The providing of the composition data based on the data structure can comprise accessing the data structure based on the digital identifiers associated with the digital assets of the one or more chemical products and resolving the relations of the digital identifiers to the composition data and receiving the composition data based on the resolved relations.

[0065] The providing of the safety data based on the data structure can comprise accessing the data structure based on the composition data comprising one or more chemical substances associated with a respective chemical product and resolving a relation between one or more chemical substances to receive the respective safety data associated with the respective chemical substance based on the resolved relation.

[0066] In an embodiment, the identifying of the chemical substances of concern comprises a) providing, based on the data structure, safety data associated with one or more chemical substances, wherein the safety data classifies a chemical substance into one or more predefined safety concern classes, b) identifying, based on the safety data and the selected one or more safety concern classes, one or more chemical substances of concern from the one or more chemical substances. The providing can comprise accessing the data structure based on the one or more chemical substances associated with the data structure and resolving the relations of the one or more chemical substances to respective safety data and receiving the safety data based on the resolved relations. The identifying can then comprise comparing the safety concern classes associated with the safety data of a chemical substance with the one or more selected safety concern classes and identifying the chemical substance as a chemical substance of concern, if at least one of safety concern classes stored associated with the chemical substance falls within at least one of the selected safety concern classes.241101W001

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[0068] Providing of associated substance quantities of the one or more chemical substances of concern from the database may comprise a) identifying, based on the digital identifiers of the one or more chemical substances of concern, one or more chemical products, wherein a production of a respective identified chemical product is associated with at least one of the one or more chemical substances of concern, and b) providing, based on digital identifiers of the identified one or more chemical products, composition data of the one or more chemical products. The identifying can comprise determining if a digital identifying of a chemical substance of concern is associated with the composition data associated with a chemical product. If a digital identifying of a chemical substance of concern is associated with the composition data associated with a chemical product, the chemical product may be identified and its digital identifier may be provided for further processing. The providing can comprise providing the composition data of the identified chemical products for further processing. The substance quantities are then provided based on the composition data of the identified chemical products. In one embodiment, generated product safety data may be configured to trigger at least one of planning, monitoring, or controlling action in a production control system.

[0069] In an embodiment, the method further comprises a) providing one or more operation criteria associated with the one or more chemical products, wherein the operation criteria are associated with an operation of a production of the chemical product, b) providing production data associated with the production of the one or more chemical products based on the operation criteria, wherein the production data comprises product quantities of the one or more chemical products fulfilling the operation criteria, wherein the generating of the product safety data are further based on the product quantities of the one or more chemical products fulfilling the operation criteria.

[0070] The providing of the operation criteria can comprise receiving the operation criteria, for instance, form a database on which they are already stored or from a user interface allowing a user to input the operation criteria. The operation criteria are associated with an operation of a production of a chemical product. The operation of a production of a chemical product refers to actions and events associated with the production of the chemical product on the level of the enterprise management. Operation criteria may be associated with at least one of a place of production data, an organization unit of production data, a producer of the chemical product data and / or a chemical substance data, a customer of the chemical product data and / or a production process of the chemical product data. For example, a place of production data can comprise a location identifier associated with where a chemical product is produced. Such a location identifier can, for instance, be an identifier of a chemical plant, an identifier of a country, an identifier of a region, etc. An organization unit of production data is associated with the organization units, for instance, of a producer of a chemical product. For example, the organization unit of production data can comprise an identifier of an organization part of a company responsible for the production of one or more products. Producer of a chemical product data can refer to any data that is associated with a producer of a chemical product. For example, the producer of a chemical product data can comprise an identifier of one or more respective producers of chemical products. A customer of a chemical product data is associated with the respective customer of a chemical product. For example, a customer of the chemical product data can comprise an identifier of a customer of one or more chemical products. A production process of a chemical product data is associated with a respective production process of a chemical product and, for instance, can comprise an identifier of a respective production process. The operation criteria may be provided, for241101W001

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[0072] instance, via a user interface by a respective user. However, the operation criteria can also be provided, for instance, by the respective rule set which is also utilized for determining the product safety data.

[0073] Based on the operation criteria, respective production data may be provided. The production data is associated with the production of the one or more chemical products. In particular, the production data is associated with the operational level of the production of the one or more chemical products. Thus, the production data can comprise logistics information, organization information, customer information and / or producer information, location and / or process information, etc. Production data may comprise logistics data associated with the logistic associated with the chemical product. The logistics data associated with the chemical product can comprise information on when, where and / or what has been transported in the context of the chemical product. For example, the logistics data can comprise information on the transport of chemical substances of the chemical product from and to respective production places, can comprise information on when and where to a final chemical product has been transported as well as information on respective intermediate products.

[0074] The production data comprises product quantities of the one or more chemical products fulfilling the operation criteria. The fulfilling of the operation criteria means that only parts of the production data referring to product quantities that fall within the operation criteria are further processed in this embodiment. For example, if an operation criterion refers to a place of production and thus indicates a respective identification number of a place of production, the production data comprises product quantities of the one or more chemical products that are associated with the identifier of the production place, in particular, are produced at the production place.

[0075] The production safety data is then generated based on the product quantities of the one or more chemical products fulfilling the operation criteria. The product quantities refer to the respective quantity of a respective chemical product that is produced in association with the respective operation criteria. For example, at a specified production plant during a specified time, a certain amount of chemical product is produced. The production quantity may be provided as absolute quantity like in tons or cubic meters or as a relational quantity, for instance, referring to tons per year, etc. The generating of the product safety data can then utilize respective rules to calculate the production quantity of the one or more chemical substances of concern. For example, the substance quantities of the substances of concern may be projected to the product quantities of the one or more chemical products fulfilling the operation criteria. Thus, this embodiment allows to focus the product safety data on specific parts of an organization in order to plan, monitor or control the respective safety measures in this specific part of organization.

[0076] The production data may be provided by a database belonging to a data owner of the production data. Thus, the providing of the production data can comprise requesting the respective production data from the product owner and receiving the production data from the respective product data owner database.

[0077] Providing of the production data further may comprise aggregating the product quantities of the one or more chemical products and generating the product safety data based on the aggregated quantities. Aggregating the production data241101W001

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[0079] can comprise the process of collecting the respective production data that fulfils the operation criteria from the respective production data owners and preparing it for further processing in a summarized form. For example, the quantities of a chemical product fulfilling the operation criteria from different plant sites may be collected and added up to an overall quantity of the produced chemical product fulfilling the operation criteria. The aggregation can comprise determining a statistical measure of the product quantities, for instance, a sum, an average, a minimum, a maximum, etc. of the respective quantities of a chemical products fulfilling the operation criteria. Statistical measure may be a sum of the respective quantities of a chemical products fulfilling the operation criteria. The respective aggregation process may be based on a respective rule data set also utilized for generating the product safety data.

[0080] In an embodiment, generating the product safety data may comprise comparing the production quantity of a chemical substance of concern with one or more predefined threshold values stored in a rule data set, and generating a controlrelevant output indicating whether the threshold is met, exceeded or predicted to be exceeded.

[0081] In an embodiment, the one or more control-relevant outputs may be provided to a production planning system, wherein the production planning system automatically adapts a production plan for one or more chemical products based on the control-relevant outputs.

[0082] In another embodiment, the one or more control-relevant outputs may cause a technical modification of at least one production parameter selected from batch size, throughput, production frequency or production duration for at least one chemical product.

[0083] In an embodiment, if the production quantity of a chemical substance of concern exceeds a predefined maximum value, the one or more control-relevant outputs may inhibit execution of at least one production step involving the chemical substance of concern until a modified production plan is provided.

[0084] In a further embodiment, the one or more control-relevant outputs may be provided as machine-readable control signals to a manufacturing execution system and / or a process control system, wherein the system processes the controlrelevant outputs to automatically adapt operation of the chemical production process.

[0085] In an embodiment, the one or more control-relevant outputs may be provided to an enterprise resource planning system as planning constraints, wherein the planning constraints may restrict allocation of production capacities for chemical products associated with chemical substances of concern.

[0086] In a further embodiment, the product safety data may be generated by aggregating production quantities of a chemical substance of concern across a plurality of different chemical products, production processes and / or production sites. The control-relevant outputs may be generated based on aggregated production quantities across multiple production units, thereby enabling technical adaptation of production planning at an enterprise level rather than at an individual production unit.241101W001

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[0088] In an embodiment, the production quantity of a chemical substance of concern may be determined for a future production period based on planned production quantities of one or more chemical products. The control-relevant outputs may be generated prior to execution of a chemical production process and may be used to proactively adapt the production plan in order to prevent generation of unsafe production states before physical production is initiated.

[0089] In a further embodiment, the one or more control-relevant outputs may cause a technical adaptation of storage, transport or handling parameters for chemical substances of concern, including limitation of storage quantities, modification of transport frequency and / or selection of alternative storage locations. The control-relevant outputs may further trigger activation of additional technical safety measures selected from containment, ventilation, separation of production streams and routing of substances to alternative processing units.

[0090] In an embodiment, a chemical substance of concern may be identified based on at least one objectively determinable technical property selected from physicochemical properties, toxicological properties, ecotoxicological properties and regulatory classification parameters, wherein identification may exclude economic or purely subjective criteria. In a further embodiment, the rule data set used for generating the product safety data may be configured to derive control-relevant outputs that technically affect a chemical production process, wherein the rule data set may not be used to control access to data entities.

[0091] In an embodiment, the data structure comprises a relational database, wherein the relational database stores i) the relations between a) a respective digital asset of a chemical product and b) the one or more chemical substances associated with a production of the chemical product, and ii) the relations between a) the substance safety data and b) the respective chemical substances. The relational database stores the relations between respective data entities. Optionally, the relational database can at least store a part of the data entities that are related. However, the relations can also relate data entities stored on different databases. The relations may be configured to access one data entity via another data entity. For example, the relations may be realized as data links such that an interaction with one data entity leads to accessing another data entity. The relational database can also be a graph database wherein the data entities, for instance, a digital asset of a chemical product and a digital asset of the one or more chemical substances can form nodes in the graph database and information like the quantities of the chemical substances utilized in the chemical production of the chemical product can form the edges of the graph database.

[0092] In an embodiment, the method further comprises receiving a rule data set associated with one or more predefined rules for generating the product safety data and wherein generating the product safety data is further based on the received rule data set. The providing can comprise receiving the rule data set, for instance, from a database on which it is already stored or from a user interface at which a user can select or otherwise provide the rule data set. The rule data set can also be preset and the rules already implemented in the generation of the safety composition data. Rule data set may be associated with a regulatory requirement.241101W001

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[0094] In an embodiment, the generating of the safety composition data comprises aggregating the substance quantities of at least two of the one or more chemical substances of concern based on the selected safety concern classes associated with the respective one or more chemical substances. This allows to focus the safety composition data on respective selected safety classes without differentiating between the chemical substances of concern associated with the respective selected safety classes. This, may be advantageous of respective safety measures are to be planned, monitored or controlled in the same manner. The aggregating may comprise summing the substance quantities of chemical substances of concern associated with a same selected safety concern class.

[0095] In an embodiment, the method can further comprise generating based on the product safety data control data configured for planning, monitoring and controlling a production of the one or more chemical products. For example, the control data can comprise respective control events and actions, planning rules and specifications and / or monitoring events and actions, like reporting validating, etc.. The control data may be configured to be implementable into an enterprise resource planning system or a manufacturing execution system.

[0096] In an embodiment, the data structure further stores a relation between a chemical substance and one or more attributes of the chemical substance, wherein the product safety data is further generated based on the one or more attributes. An attribute refers to properties that are generally associated with the chemical substance. For example, the attributes can refer to one or more technical application properties, like a viscosity, a solubility, etc. The attributes can refer to properties related to the production process, like storability, decay, etc. Moreover, the attribute can refer to properties that may be transferred into a financial value of the chemical substance. One or more attributes may comprise at least one of an environmental attribute and a health attribute. An environmental attribute is an attribute that is associated with the impact of the substance on the environment. For example, an environmental attribute can refer to a biodegradability, a carbon footprint, a recycling material content, etc. Environmental attribute may be associated with a recycling process associated with the substance. For example, the environmental attribute can comprise an amount of recycled material present in the substance, whether the substance is utilized in a recycling process of a product, etc. A health attribute is an attribute that is related to the impact of the substance on a human or animal health. For example, the attribute may be related to a toxicity, a cancer inducing probability, etc.

[0097] The product safety data can then be generated, for instance, by further including the attribute of the respective substance. Moreover, if the attribute is scalable with a respective substance quantity, the generating can comprise scaling the attribute to the production quantity of the respective substance.

[0098] In an embodiment the product safety data can also be generated further based on the respective attribute. For example the product safety data may be generated for chemical products comprising substance with a predetermined attribute, wherein the substances with the predetermined attribute may be aggregated as described above over more than one chemical product comprising a substance with a respective predetermined attribute. Moreover, a substance of concern may be identified further based on the associated attribute. For example, further a predetermined health or environmental attribute may be used to identify a substance of concern.241101W001

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[0100] In an embodiment, the product safety data is generated as part of a product passport of the chemical product. A product passport is a digital record of the lifecycle of a product. A product passport can comprise information about a product's origin, materials, environmental impact, and disposal recommendations. The product safety data may be associated with the product passport to provide further information on the substances of concern associated with the production of the product. This allows an easy access to the product safety data throughout the lifecycle of the product, for instance, such that downstream production entities can plan, monitor and control their production accordingly.

[0101] In one embodiment, a chemical substance of concern may be identified based on an objective classification into one or more predefined safety concern classes. The safety concern classes may be defined by intrinsic physicochemical, toxicological and / or ecotoxicological properties of the chemical substance and may be derived from internal or external rule data sets. In particular, the safety concern classes may correspond to hazard classes or hazard categories defined under applicable chemical safety legislation, such as Regulation (EC) No 1272 / 2008 (CLP), or equivalent regulatory or internally defined classification schemes. A chemical substance may be identified as a substance of concern if at least one safety concern class associated with the chemical substance matches at least one selected safety concern class used for generating the product safety data.

[0102] In a further embodiment, the selection of safety concern classes may be performed automatically based on a rule data set. The rule data set may be associated with regulatory requirements, certification requirements, internal compliance rules, or combinations thereof. The rule data set may specify which safety concern classes are relevant for a given production context, production site, organizational unit, product category, or time period. By applying the rule data set, the method may enable a consistent and reproducible identification of chemical substances of concern without manual interpretation of safety data.

[0103] In one embodiment, the associated substance quantity of a chemical substance of concern may be derived from composition data of one or more chemical products. The composition data may comprise substance quantities defined by recipes, bills of materials, stoichiometric relations, statistical values, or threshold ranges. The substance quantity may be expressed as an absolute quantity, a relative quantity, or a statistical quantity, such as an average, minimum, maximum, or range. This may allow the product safety data to reflect the actual or expected use of chemical substances of concern in a production process, even where exact quantities may be subject to variation.

[0104] In an embodiment, generating the product safety data may comprise evaluating the production quantity of at least one chemical substance of concern against one or more predefined quantitative thresholds stored in a rule data set, wherein the thresholds are associated with technical constraints of the production process. If the evaluated production quantity exceeds or is predicted to exceed a threshold value, the method may generate at least one control output configured to be processed by a production planning, monitoring or control system, wherein the control output causes a technical modification of the production process.241101W001

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[0106] In a further embodiment, the production quantity of a chemical substance of concern may be derived by aggregating associated substance quantities across a plurality of interconnected production processes, production sites, or production entities. The aggregation may be performed across different chemical products, intermediate products, waste streams, or emissions associated with a production network. Aggregation may comprise summing substance quantities, determining statistical measures, or comparing aggregated quantities against predefined thresholds. This may enable the generation of product safety data that represents substance usage at a system level rather than at the level of an individual product.

[0107] In one embodiment, the data structure relating digital assets, composition data and substance safety data may be implemented as a relational database or as a graph database. In particular, chemical products and chemical substances may be represented as nodes, while relations between them may represent substance quantities, production steps, or safety classifications. By resolving relations within the data structure, it may be possible to traverse from a chemical product to associated chemical substances of concern and to derive substance quantities across multiple stages of a production network.

[0108] In a further embodiment, the generated product safety data may be evaluated against one or more predefined thresholds associated with safety concern classes. If the production quantity of a chemical substance of concern exceeds, falls below, or approaches a predefined threshold, the method may generate control data indicating a planning, monitoring, or controlling action. Such actions may include adjusting production volumes, modifying process parameters, triggering reporting obligations, or initiating further safety assessments. The control data may be configured for implementation in an enterprise resource planning system, a manufacturing execution system, or another production control system.

[0109] In one embodiment, the generation of product safety data may be restricted based on operation criteria associated with time periods, production locations, organizational units, customers, or production processes. Production data may be filtered according to the operation criteria before aggregating substance quantities. This may allow the product safety data to be generated for specific operational contexts, such as a particular production site, a defined reporting period, or a selected business unit.

[0110] In a further embodiment, the product safety data may be generated not only based on substance quantities but additionally based on one or more attributes associated with chemical substances. The attributes may comprise environmental attributes, health attributes, or other properties relevant for safety assessment. If an attribute is scalable with substance quantity, the attribute may be scaled according to the production quantity of the chemical substance of concern. This may enable an extended safety evaluation that takes into account both quantitative substance usage and qualitative substance properties.

[0111] In one embodiment, the product safety data may be generated in a machine-readable format suitable for automated processing by digital production systems. The product safety data may comprise control instructions, alerts, reports, or241101W001

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[0113] parameters that are directly implementable in planning, monitoring, or controlling systems. This may allow the derived safety information to be used automatically within digital production environments without manual intervention.

[0114] It shall be understood that the methods as described above, the apparatuses as described above and the computer program products as described above have similar and / or identical preferred embodiments, in particular, as defined in the dependent claims.

[0115] It shall be understood that a preferred embodiment of the present disclosure can also be any combination of the dependent claims or above embodiments with the respective independent claim.

[0116] These and other aspects of the present disclosure will be apparent from and elucidated with reference to the embodiments described hereinafter.

[0117] BRIEF DESCRIPTION OF DRAWINGS

[0118] Fig. 1 shows schematically and exemplarily a flowchart of a method for generating product safety data,

[0119] Fig. 2 shows schematically and exemplarily the computational structures that may be utilized in the above described method,

[0120] Fig. 3 shows schematically and exemplarily a more detailed example how the data structure may be utilized for generating the product safety data,

[0121] Fig. 4 shows schematically and exemplarily a production process in a chemical production network and associated substance flows.

[0122] DETAILED DESCRIPTION OF EMBODIMENTS

[0123] Fig. 1 shows schematically and exemplarily a flowchart of a method for generating product safety data. Product safety data comprises information on the quantities of a chemical substance of concern associated with the production process of one or more chemical products. For example, product safety data can provide information on how much of a chemical substance of concern is utilized in production processes of a chemical plant, during the production of one or more specific products, or throughout all production sites of a producer of a chemical product. Being aware of the quantity of chemical substances of concern throughout a chemical production of a respective producer of chemical products allows to improve the planning, monitoring and controlling of respective chemical substances of concern. For example, security measures in respective storage facilities or throughout the production process may be planned, the amounts of utilized chemical substances of concern may be monitored with time and processes may be implemented and validated that decrease this usage of chemical substances of concern and further production processes may be controlled such that respective risks provided by the chemical substances of concern are minimized or parameters may be set as absolute thresholds in respective production systems. Furthermore, in the context of lager production networks, the product safety data may be utilized to analyse product portfolios for planning respective productions, to analyse and / or screen the portfolios of other production entities for planning respective substance usage, or production plants could be structured based on the associated substances of concern, etc.241101W001

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[0125] Thus, generating product safety data allows to improve the security of chemical production.

[0126] The method comprises in a first step receiving one or more predetermined safety concern classes defining chemical substances of concern. Safety concern classes refer to predefined classes that define specific hazards and risks associated with a substance. For example, a substance may be hazardous for human health like being toxic or providing hazardous properties, such as being carcinogenic, may be hazardous for the environment, like being toxic for aquatic or terrestrial organisms or the ozone layer, can provide a handling risk, like being explosive or flammable, based on the physicochemical properties of the substance, etc. For all of these safety concerns, respective hazard classes are already defined based on respective characteristics of substances. From these already predefined safety concern classes, one or more selected safety concern classes may be received. For example, the selected safety concern classes can refer to safety concern classes associated with a set of rules provided by a certification or regulatory body. Moreover, also the definitions of respective safety concern classes may be provided by such a rule set.

[0127] In a next step, a database may be accessed that provides a data structure relating a) digital identifiers of chemical products, b) composition data comprising quantities and digital identifiers of chemical substances associated with the production of the chemical products, and c) safety data associated with the one or more chemical substances. The safety data comprises a respective classification of a respective chemical substance into one or more predefined safety concern classes. Thus, the data structure provides respective relations between different substances of the chemical production. This, makes it is possible to identify in the chemical production respective chemical substances of concern that are associated with the respective selected safety concern classes. The relations are configured to provide data links between the related data items that may be followed to access the related data items. For example, by accessing a first data item a respective link may be followed to a related data item to access the related data item.

[0128] In an example, the method can optionally comprise further receiving digital identifiers of one or more chemical products for which the product safety data should be generated. In this case, the identifying of the chemical substances of concern can comprise accessing the respective database and determining, based on the digital identifiers of the provided one or more chemical products, composition data associated with the respective one or more chemical products. The composition data then comprise the respective quantities and digital identifiers of the chemical substances that are associated with the production of the respective one or more chemical products. Thus, based on the composition data and the chemical substances identified in the composition data, the safety data of the respective chemical substances may be accessed, and it may be determined which of the chemical substances associated with the one or more chemical products is associated with at least one of the selected safety concern classes based on the safety data. Thus, the respective chemical substances of concern for the provided one or more chemical products may be identified.

[0129] In another example, the receiving of one or more chemical products for which the product safety data should be determined may be omitted. Instead, the identifying of the one or more chemical substances of concern can comprise241101W001

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[0131] accessing the database and determining, based on the safety data associated with the chemical substances, which chemical substances are classified in the respective selected safety concern classes. Thus, the chemical substances of concern can also be directly identified, wherein in this example preferably all chemical substances of concern stored in the database are identified. This may be associated, for instance, with identifying the utilized chemical substances of concern throughout a complete chemical production of a producer.

[0132] After the chemical substances of concern have been identified, the method comprises retrieving associated quantities of the one or more chemical substances of concern from the database. For example, if the chemical substances of concern have been identified in already provided chemical products, the composition data already retrieved for the chemical products may be utilized for directly retrieving the quantities of the chemical substances of concern used in the production of these predefined chemical products. In the example in which no chemical products are provided, the retrieving of the quantities of chemical substances of concern can comprise, for instance, identifying, based on the relational data structure of the database, from the identified chemical substances of concern the chemical products in which the respective identified chemical substances of concern are utilized in the production. The respective composition data can then be retrieved for the identified chemical products that comprise the quantities of the utilized chemical substances of concern.

[0133] The product safety data can then be generated based on the quantities of the one or more chemical substances of concern. For example, the predefined rule set that is defined by a regulatory or a certification body may be utilized for calculating the respective quantities of the one or more chemical substances of concern. The respective quantities of the one or more chemical substances of concern can, for instance, refer to relative or absolute quantities.

[0134] In a preferred example, the generating of the product safety data can further comprise receiving production data, for instance, from a production database that can or cannot be connected to the database storing the respective relations. The production data can comprise information on a general operation of a production of a chemical product. For example, the production data can comprise production information like when, where and how much of a chemical product has been produced, or logistics information, like when, where and how much of a chemical product has been transported from or to a production site, or sales information like when, where and how much of a chemical product has been provided to a customer, sourcing information like when, where and from whom a substance associated with a product has been purchased, etc. Thus, from this information quantities of a chemical product associated with different operation events may be retrieved. Moreover, when further operation criteria are received that indicate one or more operations that should be focused on when generating the product safety data, the production data also allows to retrieve quantities of the chemical product associated with the respective operation event. For example, in some cases the generating of the product safety data may be focused on the production of chemical products at a predetermined time in a predetermined production facility. The respective production data can then provide the information on the overall quantity of the chemical products that have been produced at that time in the respective production facility. Optionally, in this example, the respective retrieved production data can also be aggregated. Thus, for example, if a chemical product has been produced at a plurality of production sites in different quantities and all of241101W001

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[0136] these production sites should be taken into account when generating the product safety data, the aggregating of the production data can comprise summing the quantities of produced chemical product from all of the chemical facilities that have produced the chemical product.

[0137] Based on the respective quantities of chemical product produced that have been retrieved in this way, the product safety data can further be generated in this example. For instance, the known quantities of a chemical substance of concern that are utilized in a production of a chemical product may be extrapolated to the retrieved quantities of chemical product produced. In an example, this might be done by multiplying the quantity of the produced chemical product by a factor indicating the relative quantity of a chemical substance of concern utilized in the production of the chemical product.

[0138] The thus generated product safety data can then be provided for planning, monitoring and / or controlling a respective production plant for producing the respective one or more chemical products.

[0139] Fig. 2 shows schematically and exemplarily the computational structures that may be utilized in the above described method. In Fig. 2, the cloud structure represents the relational database that can relate different data entities between a plurality of databases that may belong to different data owners. This is schematically shown by relating a database storing the safety data, a database storing recipes of chemical products and a database storing information on substances. However, this distribution is only exemplary and schematic and the distribution of the data may be different from the shown distribution. Moreover, also more or less than three databases may be involved. The method above represented by the computer symbol in the middle utilizes the relational database by accessing the respective relational database, resolving relations between the data entities and retrieving respective entities. Further, Fig. 2 shows schematically and exemplarily a database on which respective rule datasets are stored that may be provided and utilized in the method. Moreover schematically and exemplarily, a respective production database is shown that can store respective production data. Also the production database can refer to more than one database and the production data may be provided by respective owners of the production data on respective databases of the data owner. Also the production data of these databases may be provided and utilized by the above method.

[0140] Fig. 3 shows schematically and exemplarily a more detailed example of how the data structure, for instance, provided by a relational database, may be utilized for generating the product safety data. In this example, the digital asset of a chemical product is accessed, for instance, via a material name provided by a user. In this example, the material name is directly associated with a production quantity of the chemical product and a digital identifier of the chemical product. Via the digital identifier of the chemical product, respective composition data, for instance, in form of a bill of materials or recipe, may be accessed, as shown by the arrow. The composition data comprise the material identifier and the associated substance identifiers together with a substance quantity here provided in form of a percentage of the complete chemical product. Based on the substance identifier, the relational database allows to access respective safety data of the substance that associates the substance identifier, for instance, with the substance name and in this241101W001

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[0142] case three safety classes in which this substance falls. Based on the selected safety classes it can then be identified if the substance falls within one of the selected safety classes.

[0143] In an example, the selected safety classes can refer to class 2, wherein, in the example shown in Fig. 3 it is identified that the substance falls within class 2 and thus refers to a substance of concern. The production quantity of the substance of concern can then be calculated by multiplying the percentage of the substance 101 with the quantity of the produced chemical product per year, leading to a substance quantity for the substance 101 of 150 t / a in this example. However, depending on the utilized rules, also other calculations may be utilized. Moreover, the quantity of the overall produced chemical product can also be determined, for instance, from the production data utilizing one or more operation criteria. Further, if more than one substance falls in a selected safety class, for instance, as an example here into class 2, the substance quantities of the respective chemical substances may be summed to generate the product safety data. For example, if a further substance 102 also falls within class 2, it may be calculated that the overall substance quantity of the substance 101 and the substance 102 refers to 240 t / a in respective class 2. The such generated substance quantities in the product safety data can then be utilized, as described above, for instance, for planning, controlling and / or monitoring a respective production of the chemical product A.

[0144] Fig. 4 shows schematically and exemplarily a production process in a chemical production network and associated substance flows. A production process for producing products in a production network may be associated with a plurality of different substances of concern (SoC) or substances of very higher concern (SVCH) at different stages of a production process of a chemical product. The production process performed by one or more production units, for instance, in a production network is represented schematically by the box. General possible production flows are represented by the different lines. For example, in a production process SoC or SVCH may be procured at step 100. The procured SoC or SVCH may be used in a production of a product 100b or may be used in a resale or redistribution process 100a. SoC or SVCH can also be generated or produced during a production process as intermediates, waste, emission or final product 200. The produced SoC or SVCH of concern can also be reused in the production of new products 200b or may be provided to a respective downstream production or to an end consumer 200a. Thus, final products of a production process may be associated with SoC or SVCH by being SoC or SVCH 400, being produced by utilizing SoC or SVCH 500 or by being services associated with the SoC or SVCH 600.

[0145] Other variations to the disclosed embodiments may be understood and effected by those skilled in the art in practicing the disclosure, from a study of the drawings, the disclosure, and the appended claims.

[0146] For the processes and methods disclosed herein, the operations performed in the processes and methods may be implemented in differing order. Furthermore, the outlined operations are only provided as examples, and some of the operations may be optional, combined into fewer steps and operations, supplemented with further operations, or expanded into additional operations without detracting from the essence of the disclosed embodiments.241101W001

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[0148] In the claims, the word "comprising" does not exclude other elements or steps, and the indefinite article "a" or "an" does not exclude a plurality.

[0149] A single unit or device may fulfill the functions of several items recited in the claims. The mere fact that certain measures are recited in mutually different dependent claims does not indicate that a combination of these measures cannot be used to advantage.

[0150] Procedures like the providing of selected safety concern classes, providing of a data structure, identifying of one or more chemical substances of concern, providing associated substance quantities, generating the product safety data, etc. performed by one or several units or devices may be performed by any other number of units or devices. These procedures may be implemented as program code means of a computer program and / or as dedicated hardware.

[0151] A computer program product may be stored / distributed on a suitable medium, such as an optical storage medium or a solid-state medium, supplied together with or as part of other hardware, but may also be distributed in other forms, such as via the Internet or other wired or wireless telecommunication systems.

[0152] Any units described herein may be processing units that are part of a classical computing system. Processing units may include a general-purpose processor and may also include afield programmable gate array (FPGA), an application specific integrated circuit (ASIC), or any other specialized circuit. Any memory may be a physical system memory, which may be volatile, non-volatile, or some combination of the two. The term "memory” may include any computer-readable storage media such as a non-volatile mass storage. If the computing system is distributed, the processing and / or memory capability may be distributed as well. The computing system may include multiple structures as "executable components”. The term "executable component” is a structure well understood in the field of computing as being a structure that may be software, hardware, or a combination thereof. For instance, when implemented in software, one of ordinary skill in the art would understand that the structure of an executable component may include software objects, routines, methods, and so forth, that may be executed on the computing system. This may include both an executable component in the heap of a computing system, or on computer-readable storage media. The structure of the executable component may exist on a computer-readable medium such that, when interpreted by one or more processors of a computing system, e.g., by a processor thread, the computing system is caused to perform a function. Such structure may be computer readable directly by the processors, for instance, as is the case if the executable component were binary, or it may be structured to be interpretable and / or compiled, for instance, whether in a single stage or in multiple stages, so as to generate such binary that is directly interpretable by the processors. In other instances, structures may be hard coded or hard wired logic gates, that are implemented exclusively or near-exclusively in hardware, such as within a field programmable gate array (FPGA), an application specific integrated circuit (ASIC), or any other specialized circuit. Accordingly, the term "executable component” is a term for a structure that is well understood by those of ordinary skill in the art of computing, whether implemented in software, hardware, or a combination. Any embodiments herein are described with reference to acts that are performed by one or more processing units of the computing system. If such acts are implemented in software, one or more processors direct the241101W001

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[0154] operation of the computing system in response to having executed computer-executable instructions that constitute an executable component. Computing system may also contain communication channels that allow the computing system to communicate with other computing systems over, for example, network. A "network” is defined as one or more data links that enable the transport of electronic data between computing systems and / or modules and / or other electronic devices. When information is transferred or provided over a network or another communications connection, for example, either hardwired, wireless, or a combination of hardwired or wireless, to a computing system, the computing system properly views the connection as a transmission medium. Transmission media can include a network and / or data links which may be used to carry desired program code means in the form of computer-executable instructions or data structures and which may be accessed by a general-purpose or special-purpose computing system or combinations. While not all computing systems require a user interface, in some embodiments, the computing system includes a user interface system for use in interfacing with a user. User interfaces act as input or output mechanism to users for instance via displays.

[0155] Those skilled in the art will appreciate that at least parts of the disclosure may be practiced in network computing environments with many types of computing system configurations, including, personal computers, desktop computers, laptop computers, message processors, hand-held devices, multi-processor systems, microprocessor-based or programmable consumer electronics, network PCs, minicomputers, mainframe computers, mobile telephones, PDAs, pagers, routers, switches, datacenters, wearables, such as glasses, and the like. The disclosure may also be practiced in distributed system environments where local and remote computing system, which are linked, for example, either by hardwired data links, wireless data links, or by a combination of hardwired and wireless data links, through a network, both perform tasks. In a distributed system environment, program modules may be located in both local and remote memory storage devices.

[0156] Those skilled in the art will also appreciate that at least parts of the disclosure may be practiced in a cloud computing environment. Cloud computing environments may be distributed, although this is not required. When distributed, cloud computing environments may be distributed internationally within an organization and / or have components possessed across multiple organizations. In this description and the following claims, "cloud computing” is defined as a model for enabling on-demand network access to a shared pool of configurable computing resources, e.g., networks, servers, storage, applications, and services. The definition of "cloud computing” is not limited to any of the other numerous advantages that may be obtained from such a model when deployed. The computing systems of the figures include various components or functional blocks that may implement the various embodiments disclosed herein as explained. The various components or functional blocks may be implemented on a local computing system or may be implemented on a distributed computing system that includes elements resident in the cloud or that implement aspects of cloud computing. The various components or functional blocks may be implemented as software, hardware, or a combination of software and hardware. The computing systems shown in the figures may include more or less than the components illustrated in the figures and some of the components may be combined as circumstances warrant.

[0157] Any reference signs in the claims should not be construed as limiting the scope.241101W001

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[0159] The disclosure relates to a method for generating product safety data associated with a product. Safety concern classes are provided. A data structure is provided relating a) digital assets, b) composition data and, c) substance safety data including a classification relating to predefined safety concern classes. Based on the provided data structure, identify substances of concern based on the provided safety concern classes. Based on the data structure, provide associated substance quantities of the substances of concern. The product safety data is generated based on the provided substance quantities of the chemical substances of concern, wherein the product safety data is associated with a production quantity of the chemical substances of concern. The product safety data is provided for planning, controlling and / or monitoring a production process of a chemical product.

Claims

241101W00128CLAIMS1. Method, in particular, computer-implemented method, for generating product safety data associated with one or more chemical products produced or to be produced by a chemical production process, wherein the method comprises:providing one or more selected safety concern classes defining chemical substances of concern, providing a data structure relating a) digital assets including a representation of respective chemical products produced or to be produced, b) composition data comprising substance quantities and digital identifiers associated with one or more chemical substances associated with the one or more chemical products, and, c) substance safety data associated with the one or more chemical substances, the substance safety data including a classification relating to one or more predefined safety concern classes, identifying, based on the provided data structure, one or more chemical substances of concern based on the one or more selected safety concern classes,providing, based on the data structure, associated substance quantities of the one or more chemical substances of concern based on the identified chemical substances of concern,generating the product safety data based on the provided substance quantities of the one or more chemical substances of concern, wherein the product safety data is associated with a production quantity of the one or more chemical substances of concern, wherein the production quantity is associated with the production process of the one or more chemical products, andproviding the generated product safety data for planning a production process of the one or more chemical products, and / or controlling and / or monitoring a production process of the one or more chemical products.

2. The method according to claim 1 , wherein the method further comprises:- providing digital identifiers of one or more selected chemical products, wherein identifying of the chemical substances of concern comprises:providing, based on the data structure, composition data of the one or more selected chemical products based on the digital identifiers associated with the digital assets of the respective selected one or more chemical products,providing, based in the data structure, substance safety data associated with one or more chemical substances defined by the composition data based on the digital identifiers of the one or more selected chemical products, andidentifying, based on the substance safety data, the one or more chemical substances of concern from the one or more chemical substances.241101W001293. The method according to claim 1 , wherein the identifying of the chemical substances of concern comprises:providing, based on the data structure, substance safety data associated with one or more chemical substances, wherein the substance safety data classifies a chemical substance into one or more predefined safety concern classes,identifying, based on the substance safety data and the selected one or more safety concern classes, one or more chemical substances of concern from the one or more chemical substances.

4. The method according to claim 3, wherein the providing of associated substance quantities of the one or more chemical substances of concern from the database comprises:identifying, based on digital identifiers of the one or more chemical substances of concern, one or more chemical products, wherein a production of a respective identified chemical product is associated with at least one of the one or more chemical substances of concern, andproviding, based on digital identifiers of the identified one or more chemical products, composition data of the one or more chemical products.

5. The method according to any of the preceding claims, wherein the method further comprises:providing one or more operation criteria associated with the one or more chemical products, wherein the operation criteria are associated with an operation of a production process of the chemical product, providing production data associated with the production process of the one or more chemical products based on the operation criteria, wherein the production data comprises product quantities of the one or more chemical products fulfilling the operation criteria, wherein the generating of the product safety data is further based on the product quantities of the one or more chemical products fulfilling the operation criteria.

6. The method according to claim 5, wherein the operation criteria are associated with at least one of a place of production data, an organization unit of production data, a producer of the chemical product data and / or a chemical substance data, a customer of the chemical product data and / or a production process of the chemical product data.

7. The method according to any of the preceding claims 5 and 6, wherein the providing of the production data further comprises aggregating the product quantities of the one or more chemical products and generating the product safety data based on the aggregated quantities.

8. The method according to any of the preceding claims, wherein the data structure comprises a relational database, wherein the relational database stores I) the relations between a) a respective digital asset of a chemical product and b) the one or more chemical substances associated with a production of the chemical product, and ii) the relations between a) the substance safety data and b) the respective chemical substances.241101W001309. The method according to any of the preceding claims, wherein the method further comprises providing a rule data set associated with one or more predefined rules for generating the production safety data and wherein generating the product safety data is further based on the received rule data set.

10. The method according to any of the preceding claims, wherein the generating of the product safety data comprises aggregating the substance quantities of at least two of the one or more chemical substances of concern based on the selected safety concern classes associated with the respective one or more chemical substances.

11. The method according to any of the preceding claims, wherein the data structure further stores a relation between a chemical substance and one or more attributes of the chemical substance, wherein the product safety data is further generated based on the one or more attributes.

12. The method according to claim 11, wherein the one or more attributes comprise at least one of an environmental attribute and a health attribute.

13. Apparatus for generating product safety data associated with one or more chemical products produced or to be produced by a chemical production process, wherein the apparatus comprises one or more processors configured to carry out a method comprising the steps of:providing one or more selected safety concern classes defining chemical substances of concern, providing a data structure relating a) digital assets including a representation of respective chemical products produced or to be produced, b) composition data comprising substance quantities and digital identifiers associated with one or more chemical substance associated with the one or more chemical products, and, c) substance safety data associated with the one or more chemical substances, the substance safety data including a classification relating to one or more predefined safety concern classes, identifying, based on the provided data structure, one or more chemical substances of concern based on the one or more selected safety concern classes,providing, based on the data structure, associated substance quantities of the one or more chemical substances of concern based on the identified chemical substances of concern,generating the product safety data based on the provided substance quantities of the one or more chemical substances of concern, wherein the product safety data is associated with a production quantity of the one or more chemical substances of concern, wherein the production quantity is associated with the production process of the one or more chemical products, andproviding the generated product safety data for planning a production process of the one or more chemical products, and / or controlling and / or monitoring a production process of the one or more chemical products.241101W0013114. A system generating product safety data associated with one or more chemical products produced or to be produced by a chemical production process, wherein the system comprises:an apparatus according to claim 13, andone or more databases providing a data structure relating a) digital assets including a representation of respective chemical products produced or to be produced, b) composition data comprising substance quantities and digital identifiers associated with one or more chemical substance associated with the one or more chemical products, and, c) substance safety data associated with the one or more chemical substances, the substance safety data including a classification relating to one or more predefined safety concern classes.

15. A computer program product for generating production safety data configured to cause an apparatus according to claim 13 to perform a method according to any of claims 1 to 12, when the computer program product is carried out on the apparatus.

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