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CN-121981864-A - Auxiliary screening method and system for greener safe substitutes of chemical substances guided by application

CN121981864ACN 121981864 ACN121981864 ACN 121981864ACN-121981864-A

Abstract

The invention belongs to the technical field of chemical substances and environmental management, and discloses a method and a system for assisting in screening a greener safety substitute of a chemical substance, wherein the method is oriented to the industrial manufacturing industry, comprises the steps of incorporating core parameters of the chemical substance on human health, ecological safety influence and environmental migration conversion capability, adopting a technical method of usage guidance, data driving and classified screening, comprising the steps of screening the substituted chemical substance and confirming the usage of the substituted chemical substance, extracting the chemical substance with the same usage to establish an alternative library, incorporating a plurality of indexes of three dimensions, processing hazard data, classifying the attention degree of a hazard end point, and assisting in screening greener safety substitute by adopting a analytic hierarchy process. The invention also provides a screening system for implementing the method, which has strong scientificity, uniformity and operability of substitute evaluation, and can realize the requirements of matching functions of the substitute with the purposes of the substituted substances, green safety and the like from multiple aspects and multiple dimensions.

Inventors

  • LIU YUN
  • YU YUNJIANG
  • LI WEI
  • TU KENG
  • WU ZIHAO

Assignees

  • 生态环境部华南环境科学研究所(生态环境部生态环境应急研究所)

Dates

Publication Date
20260505
Application Date
20251104

Claims (10)

  1. 1. A method for screening the environment-friendly and safe chemical substance used as the auxiliary screening method includes such steps as screening the chemical substance to be replaced based on the management list of environment, extracting the chemical substance used for same purpose, creating an alternative library, taking three-dimensional indexes including health hazard, ecological toxicity and environmental trend, processing the hazard data by the optimal method of four layers of heterogeneous data, combining geometric average value, most tickets and most sensitive principle algorithm, classifying the hazard end point, using hierarchical analysis method to construct a four-level class, and auxiliary screening.
  2. 2. The use-oriented method for assisted screening of a greener safety surrogate for a chemical according to claim 1, comprising the steps of: s1 screening substituted chemical substances and application thereof Screening chemical substances to be replaced based on an existing chemical substance environment management list, and confirming the use of the replaced chemical substances, wherein the chemical substances all have CAS numbers; s2, establishing an alternative substitute list library Extracting the same-purpose substances as the substituted chemical substances in the existing chemical substances, extracting the functional molecular structures and the molecular groups of the substances, and removing the substances and the main molecular groups of the substances which are included in the environment management list of the existing chemical substances, wherein the alternative substitutes have CAS numbers; s3, grading the attention degree of the hazard end point The method comprises the steps of bringing into three major dimensions of multiple indexes of health hazard, ecological toxicity and environment trend, collecting alternative substitute hazard data corresponding to the multiple indexes, establishing a heterogeneous data four-layer optimization method, analyzing and processing the alternative substitute hazard data through a data standardization processing program constructed by a geometric mean value, a majority ticket and a most sensitive principle fusion algorithm based on hazard prediction of a molecular descriptor and a QSAR model, and carrying out attention grading on hazard end points to obtain qualitative or quantitative data of attention grading; s4, evaluating and classifying the substitutes The method comprises the steps of constructing a level I green-to-level IV red four-level grading method of substitutes by adopting an analytic hierarchy process, taking core parameters of human health, ecological safety and environmental migration transformation as criterion layer factors of the analytic hierarchy process, calculating the comprehensive score of each substitute according to the relative importance among the factors, evaluating the substitutes to determine the grading of each substitute, and then adjusting the grading result according to the rule consistency verification effect to finally select the greener safe substitute.
  3. 3. The use-oriented method for assisted screening of a greener safety surrogate for a chemical according to claim 2, comprising the steps of: S5, constructing an auxiliary screening system for greener safety substitutes of chemical substances, wherein the auxiliary screening system is used for executing the steps S1-S4, automatically outputting selectable greener safety substitute screening results after operation according to CAS number information or use information query of the chemical substances input by a user, and inputting hazard endpoint calculation data for the chemical substances without screening results until greener safety substitutes can be screened.
  4. 4. The method for assisted screening of greener safety alternatives for use-oriented chemicals according to claim 2, wherein step S1 comprises: s1—1 screening for substituted chemical substances The method comprises the steps of comparing an existing chemical substance environment management list with a poisoning information primary screen, and screening out substituted chemical substances according to the preferential substitution of substances with high toxicity and strong substitution urgency, wherein the method comprises the following steps: s1-1-1, first, a chemical bill with CAS number is collected for all industry chains S1-1-2, comparing domestic chemical substance management lists, wherein chemical substances in the lists are regarded as the highest priority to be replaced through bill comparison; s1-1-3, comparing an international convention chemical bill, wherein chemical substances in the convention control range are regarded as secondary priorities needing to be replaced by comparison with the convention; S1-1-4, comparing foreign chemical substance management list, namely, comparing the foreign chemical substance management list with a very high attention chemical substance list SVHC, a REACH rule and use authorized chemical substance list and a PBT chemical substance list under TSCA, wherein the chemical substances in the list are regarded as a third priority which needs to be replaced; S1-1-5, screening for highly toxic chemicals by existing materials, screening for chemicals having PBT or vPvB properties, or for carcinogenic, mutagenic or genito toxic substances, which are considered to be the last priority to be replaced; s1-2 confirmation of use of substituted chemical substances S1-2-1 calling official directory and industry standard The method comprises the steps of combining an industry application scene, calling an official directory, an industry standard and international regulation database, obtaining direct reference application of the application of a substituted substance, and determining main application of the substituted substance; S1-2-2 calling structured database Calling information of a plurality of databases to obtain multi-purpose data conflict information of the replaced substance; S1-2-3 calling function use database FUse to resolve data conflicts A quantitative structure-function relation QSUR model constructed by a FUse database is called to solve the multi-purpose data conflict information of the replaced substance, a random forest classification algorithm is used for predicting whether the chemical has a set function or not, and the safety of the chemical is evaluated by combining high-throughput screening data; S1-2-4 solves the data uncertainty And finally, combining experimental data with supply chain data, solving the problem of data uncertainty and ensuring the accuracy and the comprehensiveness of the application.
  5. 5. The method for assisted screening of greener safety alternatives for use-oriented chemicals according to claim 2, wherein step S2 comprises: s2-1 creating an alternative substitute inventory library Based on the molecular structure, main molecular groups and physicochemical properties of chemicals, inquiring and sorting chemicals with the same purpose as the replaced chemicals in the existing database, extracting the substances with the same purpose as the replaced chemicals in the existing chemicals, extracting the functional molecular structures and the molecular groups, eliminating the substances and the main molecular groups thereof which are included in the environment management list of the existing chemicals, and establishing an alternative substitute list library; or a machine learning model is called for prediction, the machine learning model prediction purpose is called, the molecular descriptors are analyzed through a deep learning neural network, and substitutes with the same function are screened by combining life cycle influence data of Ecoinvent databases; S2-2 prioritization Extracting functional molecular structures and molecular groups of each alternative substitute respectively, evaluating the safety of the functional molecular structures and the molecular groups, sequencing data sources according to a priority sequence, and establishing an alternative substitute list library with priority; s2-3 security culling The chemicals that have been included in the existing chemical environment management list are rejected, and the remaining are determined as alternative substitutes in order.
  6. 6. The method for assisted screening of greener safety alternatives for use directed chemicals according to claim 5, wherein said step S2-2 further comprises the steps of: Extracting functional molecular structures and molecular groups from substitute molecules, firstly adopting a hierarchical analysis method to construct a level I green-to-level IV red four-level classification method, taking core parameters of human health, ecological safety and environmental migration transformation as criterion layer factors of the hierarchical analysis method, calculating the comprehensive score of each substitute according to the relative importance among the factors, evaluating the substitutes, determining the classification of each substitute, carrying out security sorting after the evaluation, and finally establishing a list library of the alternative substitutes with priority; The weight adjustment of the analytic hierarchy process is realized through a long-short-term memory network LSTM model, input data of the LSTM model is environment policy change text and expert weight distribution matrix in a historical substitution case, and dynamic weight parameters of a current assessment task are output.
  7. 7. The method for assisted screening of greener safety alternatives for use-oriented chemicals according to claim 2, wherein step S3 comprises: S3-1, which is 15 indexes of three major dimensions of health hazard, ecological toxicity and environmental return and trend, is taken as a hazard classification endpoint analysis parameter, and specifically comprises 10 human health hazard endpoint parameters, namely cancerogenicity, mutagenicity, reproduction and development toxicity, acute toxicity of mammals, specific target organ toxicity-primary contact, skin irritation, eye irritation, endocrine disrupting activity, specific target organ toxicity-repeated contact and sensitization, 2 ecological toxicity endpoint parameters, acute aquatic toxicity and chronic aquatic toxicity, and 3 environmental return endpoint parameters, namely persistence, bioaccumulation and migration; S3-2, collecting hazard data corresponding to 15 hazard classification end point indexes of alternative substitutes, collecting GHS classification data, REACH registration data, OECD GLP authentication experiment data and QSAR model prediction data 4 types of data from various sources, carrying out four-layer optimization on the multi-source data, screening high-priority data of each end point according to the priority principle that GHS classification data > REACH registration data > OECD GLP authentication experiment data > QSAR model prediction data, analyzing and processing the alternative substitute hazard data through a data standardization processing program constructed by a fusion algorithm of a geometric average value, a majority ticket and a most sensitive principle, and obtaining an available data set with high data quality; the four layers of heterologous data preferably comprise: The first layer of data reliability screening, namely evaluating the credibility of the data sources, preferentially selecting the data from the authority and the database, and eliminating the data with low reliability; The second layer, data correlation screening, namely screening data in a scene related to the usage of the replaced substance according to the usage guidance, so as to ensure that the data is consistent with the actual application condition; the third layer, data integrity screening, namely, preferentially selecting records which contain a plurality of key parameters and have high data integrity, and supplementing or carefully using the data with the missing key parameters; a fourth layer of data consistency screening, namely comparing data from different sources, analyzing reasons for the data with larger difference, and determining the data to be finally used by adopting a majority ticket and the most sensitive principle algorithm; S3-3 hazard prediction based on molecular descriptors and QSAR model Based on a quantitative structure-activity relationship QSAR model, inputting SMILES codes of alternative substitutes, extracting molecular descriptors LogP, TPSA and hydrogen bond donor quantity, outputting quantitative prediction values of carcinogenicity and mutagenicity, and incorporating into a hazard data standardization processing program; and (3) adopting the data processed in the step (S3-2), combining the quantitative predicted value of the QSAR model, dividing the composition condition of the hazard data into 5 conditions, carrying out the following data processing according to different conditions, and calculating the hazard index data of the substitute: s3-3-1, wherein quantitative data and qualitative data exist for hazard end point data, and the quantitative data are preferentially selected; s3-3-2 case two, for GHS classification and REACH classification data, the most sensitive classification result under the latest GHS revision is preferred; S3-3-3, for OECD GLP authentication quantitative experimental data, firstly taking a geometric average value of the data under the same species and the same experimental condition, then taking the most sensitive results of the data under different species and different experimental conditions, and calculating to obtain hazard index data; s3-3-4, regarding OECD GLP authentication qualitative experimental data, firstly taking a plurality of ticket results for data of the same species and under the same experimental condition, then taking a plurality of ticket results for data of different species and under different experimental conditions, and calculating to obtain hazard index data; S3-3-5, for quantitative/qualitative data predicted by the QSAR model, selecting a predicted result with highest model confidence before processing according to the method of the second/third case; S3-4, grading the attention degree of the hazard end points based on the hazard index data calculated in the step S3-3 to obtain grading quantitative data, wherein the attention degree grading of the hazard end points refers to the attention degree grading standard of the hazard end points based on the calculated hazard data, and the attention degree grading method is used for classifying 6 hazard end points of carcinogenicity, mutagenicity, reproductive and developmental toxicity, endocrine disturbance activity, specific target organ toxicity-repeated contact and sensitization into 3 grades of high attention degree, medium attention degree and low attention degree, and classifying 9 hazard end points of acute toxicity, specific target organ toxicity-one-time contact, skin irritation, eye irritation, acute aquatic toxicity, chronic aquatic toxicity, persistence, bioaccumulation and migration of mammals into 4 grades of high attention degree, medium attention degree and low attention degree.
  8. 8. The method for assisting in screening a greener safety surrogate for a chemical substance according to claim 2, wherein the step S4 comprises the steps of: S4-1, constructing an I-level green-to-IV-level red four-level grading method by adopting an analytic hierarchy process, taking core parameters of human health, ecological safety and environmental migration transformation as criterion layer factors of the analytic hierarchy process, calculating the comprehensive score of each substitute according to the relative importance among the factors, evaluating the substitutes, and determining the grading of each substitute; The four-level grading method is to evaluate the substitutes into 4 levels of I-level green, II-level yellow, III-level orange and IV-level red according to the combination of the grading results of the attention degrees of different hazard endpoints calculated in the step S3-4, and specifically comprises the following steps: the surrogate hazard endpoint concern grading combination meets any of PBT, vPvB, PMT, vPvM, CMR in the chemical inventory and will be evaluated as grade IV; The surrogate hazard endpoint concern grading combination meets PT, BT, MT, PB, PM or any one of the human health or ecological endpoint concerns grading to the highest level "extremely high concern" or "high concern" would be evaluated as class III; The grading result of all hazard end point attention degrees of the substitutes is 'low attention degree', the substitutes can be evaluated as class I, and the substitutes are evaluated as class II without being classified as class I, class III or class IV; S4-2, adjusting and optimizing the classification result according to the rule consistency verification effect so as to ensure that the substitute must meet the functional requirement of the original substance, avoid the functional deficiency and finally select to obtain a greener safe substitute.
  9. 9. A use-oriented chemical greener safety surrogate auxiliary screening system for implementing the greener safety surrogate auxiliary screening method according to any one of claims 1 to 8, comprising a web server, a management terminal, a user access terminal and an external database, which are connected and communicate based on the internet; The network server is internally provided with an auxiliary screening program for the greener safety substitute for executing the steps S1-S4, and the program is based on a three-layer collaborative data system of 'usage-substance-evaluation result', and is used for assisting in screening the greener safety substitute, and comprises an input unit, a retrieval verification unit, a substitute evaluation unit and an output unit; The external database comprises a substituted chemical substance database, a usage database and a legal and regulatory database; wherein the substituted chemical and use database comprises: A structured database, a functional use database FUse, industrial chain chemical data, domestic chemical management data, international convention chemical data; The legal and legal regulation databases comprise official directory and industry standard data, international regulation databases, The management terminal is used for managing the auxiliary screening program of the greener safety substitute; The user access terminal is used for providing an interactive access interface for a user, the user inputs the CAS number or the application of the replaced chemical substance, and the system automatically outputs the auxiliary retrieval result of the greener safety substitute.
  10. 10. The use-oriented chemical greener safety surrogate auxiliary screening system according to claim 9, wherein in the greener safety surrogate auxiliary screening program: The input unit comprises an input module and a data standardization processing module; The retrieval and verification unit comprises an alternative substitute list database module, an industry purpose-substance mapping library module, a substance poisoning information database module, a priority ranking module, a molecular group identification module and a safety rejecting module, wherein the molecular group identification module invokes a pre-trained molecular group identification model to score the matching degree of the functional group of the alternative substitute and reject substances with the matching degree of the functional group of less than 80 percent or toxic groups; The surrogate evaluation unit comprises a hazard classification terminal analysis parameter module, a heterogeneous data four-layer optimization module, a hazard quantitative prediction module, a hazard terminal attention classification module, a hierarchy analysis module, an evaluation algorithm model library and a rule consistency verification module, wherein the hazard quantitative prediction module is internally provided with a hazard prediction model based on a molecular descriptor and a QSAR, and the hierarchy analysis module is internally provided with an LSTM model; The output unit comprises an evaluation result database and a visual display module.

Description

Auxiliary screening method and system for greener safe substitutes of chemical substances guided by application Technical Field The invention belongs to the technical field of chemical substances and environmental management, in particular relates to a method and a system for assisting in screening a greener safe substitute for a chemical substance guided by application, and aims at solving the problems of lack of a screening method for the green substitute, difficulty in integration of multi-source data, lack of application adaptation of a traditional evaluation system and the like, and a technical method and an informatization system for constructing application guidance, data driving and classified screening are constructed, so that the method and the system are particularly suitable for solving the problems of secondary research and development and the like caused by improper screening of the substitute in the industry. Background With the rapid development of industrial manufacture in recent years, the types, the amounts and the applications of chemical substances are rapidly increased, and toxic and harmful chemical substances used in industrial production widely exist in air, water, soil and food chains, enter human bodies, animals and plants through different ways, and pose a great threat to human health and ecological environment. In the 70 th century, in order to cope with the supervision of environmental protection laws, the enterprises in the chemical industry of the united states reduce pollutant emission by installing pollution control and waste treatment devices and other tail end emission reduction approaches, but as the management and control measures of the clean water act and the clean atmosphere act issued by the United States Environmental Protection Agency (USEPA) become more strict, the supervision requirements cannot be met only by tail end emission reduction, and the enterprises have to search for less harmful chemical substances to replace toxic and harmful chemical substances in products or technical processes. In order to reduce the harm of toxic and harmful chemical substances to human health and ecological environment, a concept of 'substitution' is introduced all over the world, and various policies, management and control measures and industrial management advices of sustainable chemicals are proposed. The European Union chemical registration, assessment, license and Restriction (REACH) regulations, USEPA and the occupational safety and health authorities will replace toxic and hazardous chemicals as one of the core contents of chemical management policies. The core of the development of alternatives to toxic and harmful chemicals is to select a safer alternative that does not affect the end product and/or the process properties. However, in the process of autonomous substitution by the enterprise, an "regrettable substitution" event is frequent, i.e., the substitute is found to be equally toxic or even more toxic. The international surrogate assessment technique method is generated from the beginning of the 20 th century, and various indexes focused on surrogate assessment are continuously developed and perfected along with the continuous improvement of the cognition of chemical hazards. To reduce the regrettabie alternatives, to realize informed alternatives to safer chemicals, many government and non-government organizations have successively formulated more than 20 alternative assessment frameworks or guideline documents, developed many alternative assessment tools, such as the dangerous chemical management methods and systems disclosed in CN118586862a, the deep learning method of the green alternative molecular structure of design chemicals disclosed in CN120108556a, the latest evolution of the OECD chemical local toxicity alternative method test guideline (DOI: 10.20099/j.issn.1000-4475.2022.0132), but for chemical alternatives in industrial manufacturing, there are also a number of technical problems in terms of functional adaptation, safety assessment, data integration, system landing, etc., including: 1. Accurate matching of multi-dimensional use-function suitability is difficult 1. Insufficient granularity and dynamic adaptation of usage classification CN118586862a, although dividing chemicals into the large classes of "laboratory reagents, process system chemicals, auxiliary materials" etc., does not further refine the dimensions associated with "use-function" (as does the functional differences of "process system chemicals" in "metal cleaning", "paint film forming" etc. subdivision applications). In actual industrial scenes, the application of chemicals often changes dynamically along with the production process and product formulation (such as the functional effectiveness of a certain solvent at different temperatures and pressures), but the existing classification systems are mostly divided statically, and cannot respond to the fine adjustment of the application