左平春;于洋;张楠;郑玉婷;李嘉琦;林军;纪明山;

• 1:环境保护部固体废物与化学品管理技术中心
• 2:农业部农药检定所
• 3:沈阳农业大学

摘要(Abstract)：

农药的大量使用为我国带来了严重的环境和健康问题,仅依靠传统生物测试和环境监测的方法已经不能满足农药风险评估的需要。利用计算毒理学模型,可以实现农药的高通量风险评估。本文主要介绍了农药环境风险评估中常用免费的EPI Suite、QSAR Toolbox和PBT Profiler等定量结构-活性关系(Quantitative Structure-Activity Relationship,QSAR)模型软件和SCIGROW、PRZM-GW、China-PEARL和EQC等环境多介质模型软件,以期能为农药的风险评估和科学管理提供参考。

关键词(KeyWords)： 农药;风险评估;计算毒理学;模型软件

Abstract:

Keywords:

基金项目(Foundation): 国家重点研发计划(2016YFD0200208)

作者(Author): 左平春;于洋;张楠;郑玉婷;李嘉琦;林军;纪明山;

Email:

参考文献(References)：

• [1]Hartung T.Toxicology for the twenty-first century[J].Nature,2009,460(7252):208-212
• [2]Judson R,Richard A,Dix D J,et al.The toxicity data landscape for environmental chemicals[J].Environmental Health Perspectives,2009,117(5):685-695
• [3]卜元卿,孔源,智勇,等.化学农药对环境的污染及其防控对策建议[J].中国农业科技导报,2014,16(2):19-25Bu Y Q,Kong Y,Zhi Y,et al.Pollution of chemical pesticides on environment and suggestion for prevention and control countermeasures[J].Journal of Agricultural Science and Technology,2014,16(2):19-25(in Chinese)
• [4]王中钰,陈景文,乔显亮,等.面向化学品风险评价的计算(预测)毒理学[J].中国科学:化学,2015,46(2):222-240Wang Z Y,Chen J W,Qiao X L,et al.Computational toxicology:Oriented for chemicals risk assessment[J].Scientia Sinica Chimica,2015,46(2):222-240(in Chinese)
• [5]Rusyn I,Daston G P.Computational toxicology:Realizing the promise of the toxicity testing in the 21st Century[J].Environmental Health Perspectives,2010,118(2):1047-1050
• [6]Hammett L P.Some relations between reaction rates and equilibrium constants[J].Chemical Reviews,1935,17(1):125-136
• [7]陈景文,李雪花,于海瀛,等.面向毒害有机物生态风险评价的(Q)SAR技术:进展与展望[J].中国科学:化学,2008,38(6):461-474Chen J W,Li X H,Yu H Y,et al.(Q)SAR technology for ecological risk assessment of toxic organic matter:Progress and outlook[J].Science in China:Chemical,2008,38(6):461-474(in Chinese)
• [8]EPI SuiteTM-estimation program interface[EB/OL].[2017-03-02].https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface
• [9]Eide-Haugmo I,Brakstad O G,Hoff K A,et al.Environmental impact of amines[J].Energy Procedia,2009,1(1):1297-1304
• [10]Kühne R,Ebert R U,Schüürmann G,et al.Estimation of compartmental half-lives of organic compounds-structural aimilarity versus EPI-Suite[J].Molecular Informatics,2007,26(4):542-549
• [11]Aronson D,Boethling R,Howard P,et al.Estimating biodegradation half-lives for use in chemical screening[J].Chemosphere,2006,63(11):1953-1960
• [12]Dimitrov S D,Diderich R,Sobanski T,et al.QSAR Toolbox-workflow and major functionalities[J].SAR and QSAR in Environmental Research,2016,27(3):203-219
• [13]OECD.The OECD QSAR Toolbox for grouping chemicals into categories[EB/OL].[2017-03-02].https://www.qsartoolbox.org/
• [14]Yan Y,Jiang W W,Li N,et al.Assessing of genotoxicity of 16 centralized source-waters in China by means of the SOS/umu assay and the micronucleus test:Initial identification of the potential genotoxicants by use of a GC/MS method and the QSAR Toolbox 3.0[J].Mutation Research/Genetic Toxicology and Environmental Mutagenesis,2014,763:36-43
• [15]PBT Profiler Methodology[EB/OL].[2017-03-02].http://www.pbtprofiler.net/methodology.asp
• [16]User’s Guide for T.E.S.T.[EB/OL].[2017-03-02].https://www.epa.gov/chemical-research/toxicity-estimation-software-tool-test
• [17]唐睿,张松林,梁云明,等.毒性评估软件T.E.S.T.及其在农业污染化合物QSAR研究中的应用[J].安徽农业科学,2010,38(36):20878-20882Tang R,Zhang S L,Liang Y M,et al.Toxicity evaluation software of T.E.S.T.and its application of QSAR study in agricultural pollution compounds[J].Journal of Anhui Agriculture Science,2010,38(36):20878-20882(in Chinese)
• [18]高雅,姚碧云,周宗灿.应用TEST平台预测中草药重要成分的LD50,致突变性和发育毒性[J].毒理学杂志,2016,30(5):334-338Gao Y,Yao B Y,Zhou Z C.Prediction of LD50,mutage-nicity and developmental toxicity of important components in Chinese herbal medicine by T.E.S.T.[J].Journal of Toxicology,2016,30(5):334-338(in Chinese)
• [19]U.S.Environmental Protection Agency.An expert system for prediction of the carcinogenic potential of chemicals[R].Washington DC:US EPA,2010
• [20]Gopi M C.Impact of computational structure-based predictive toxicology in drug discovery[J].Combinatorial Chemistry&High Throughput Screening,2011,14(5):417-426
• [21]Toxtree User Manual[EB/OL].[2017-03-02].http://toxtree.Sourceforge.net/
• [22]高雅,姚碧云,周宗灿.利用Toxtree平台预测中草药重要成分的毒理学关注阈值[J].毒理学杂志,2015,29(6):402-405Gao Y,Yao B Y,Zhou Z C.Prediction of threshold of toxicological concern of important components in Chinese herbal medicine by Toxtree[J].Journal of Toxicology,2015,29(6):402-405(in Chinese)
• [23]高雅,姚碧云,周宗灿.应用Toxtree平台预测中草药重要成分的致癌性和遗传毒性[J].毒理学杂志,2016,30(5):329-333Gao Y,Yao B Y,Zhou Z C.Prediction of carcinogenicity and genotoxicity of important components in Chinese herbal medicine by Toxtree[J].Journal of Toxicology,2016,30(5):329-333(in Chinese)
• [24]Mackey D.Finding fugacity feasible[J].Environmental Science and Technology,1979,13(10):1218-1223
• [25]Mackey D,Joy M,Paterson S.A quantitative water,air,sediment interaction(QWASI)fugacity model for describing the fate of chemicals in lakes[J].Chemosphere,1983,12:981-997
• [26]Mackey D.Multimedia Environmental Models:The Fugacity Approach[M].Washington DC:Lewis Publishers,2001
• [27]贺莹莹,李雪花,陈景文.多介质环境模型在化学品暴露评估中的应用与展望[J].科学通报,2014,59(32):3130-3143He Y Y,Li X H,Chen J W.Use of multimedia environmental models in chemical exposure assessments[J].Chinese Science Bulletin,2014,59(32):3130-3143(in Chinese)
• [28]Cohen S.Successful evaluation of EPA's new screening model[J].Groundwater Monitoring and Remediation,1998,18(4):55-57
• [29]Wilkerson M R,Kim K D.The Pesticide Contamination Prevention Act:Setting Specific Numerical Values[M].California Department of Food and Agriculture,Division of Pest Management,Environmental Protection and Worker Safety,Environmental Monitoring and Pest Management,1986:17-18
• [30]文伯健,李文娟,程敏.美国环保署农药地下水风险评估模型[J].农业资源与环境学报,2013,30(6):68-73Wen B J,Li W J,Cheng M.The groundwater risk assessment models for pesticide for USEPA[J].Journal of Agricultural Resources and Environment,2013,30(6):68-73(in Chinese)
• [31]程燕,周军英,单正军,等.运用SCI-GROW模型预测农药对地下水的污染风险[J].生态与农村环境学报,2007,23(4):78-82Chen Y,Zhou J Y,Shan Z J,et al.SCI-GROW model for groundwater risk assessment of pesticides[J].Journal of Ecology and Rural Environment,2007,23(4):78-82(in Chinese)
• [32]Carsel R F,Mulkey L A,Lorber M N,et al.The pesticide root zone model(PRZM):A procedure for evaluating pesticide leaching threats to groundwater[J].Ecological Modelling,1985,30(1):49-69
• [33]USEPA.Model and scenario development guidance for estimating pesticide concentrations in groundwater using the pesticide root zone model[EB/OL].[2017-03-02].http://www.epa.gov/oppefed1/models/water/przm_gw/wqtt_przm_gw_scenario_guidance.htm
• [34]Guidance for Selecting Input Parameters for Modeling Pesticide Concentrations in Groundwater Using the Pesticide Root Zone Model[EB/OL].[2017-03-02].https://archive.epa.gov/epa/sites/production/files/2015-11/documents/attachment_3_-_przm-gw_input_parameter_guidance.pdf
• [35]赵亮.农药地下水风险评价中暴露评价技术研究[D].南京:南京大学,2012:26-111Zhao L.Research on exposure assessment technology in pesticide groundwater risk assessment[D].Nanjing:Nanjing University,2012:26-111(in Chinese)
• [36]U.S.Environmental Protection Agency.User Manual for EXPRESS,the“EXAMS-PRZM Exposure Simulation Shell”[R].Washington D.C.:Office of Research and Development,2007
• [37]文伯健,李文娟.China-PEARL和PRZM-GW模型潍坊市场景农药地下水风险评估研究[J].农业资源与环境学报,2014,31(5):401-410Wen B J,Li W J.Pesticide groundwater risk assessment with China-PEARL and PRZM-GW model in Weifang City scenario[J].Journal of Agricultural Resources and Environment,2014,31(5):401-410(in Chinese)
• [38]农业部农药检定所.Top-rice模型操作手册[R].北京:农业部农药检定所,2014Institute for the Control of Agrochemicals.User’s Guide for Top-rice[R].Beijing:Institute for the Control of Agrochemicals,2014(in Chinese)
• [39]Park I S,Park J W.A novel total petroleum hydrocarbon fractionation strategy for human health risk assessment for petroleum hydrocarbon-contaminated site management[J].Journal of hazardous materials,2010,179(1):1128-1135
• [40]刘丹,张圣虎,刘济宁,等.化学品多介质逸度模型软件研究进展[J].环境化学,2014,33(6):891-900Li D,Zhang S H,Li J N,et al.Studies on software for multimedia fugacity models of chemicals[J].Environmental Chemistry,2014,33(6):891-900(in Chinese)
• [41]Matamoros D,Vanrolleghem P A.Pesticide assessment of the banana sector in an ecuadorian watershed[J].Meded Rijksuniv Gent Fak Landbouwkd Toegep Biol Wet,2001,66(2b):863-872
• [42]谢绍东,吴磊.杀虫剂十氯酮的多介质环境行为模拟[J].环境污染与防治,2007,29(8):583-587Xie S D,Wu L.Simulation of transport and degradation of pesticide chlordecone in air,water,sediments,and soil[J].Environmental Pollution and Control,2007,29(8):583-587(in Chinese)
• [43]Van Beelen P.The risk evaluation of difficult substances in USES 2.0 and EUSES.A decision tree for data gap filling of Kow,Kocand BCF[R].RIVM,2000
• [44]Joint Research Centre(JRC).The European Union System for the evaluation of substances[R].TSA Group Delft bv,2008
• [45]Kawamoto K,Mac Leod M,Mackay D.Evaluation and comparison of multimedia mass balance models of chemical fate:Application of EUSES and Chem CAN to 68chemicals in Japan[J].Chemosphere,2001,44(4):599-612
• [46]The Canadian centre for environmental modelling and chemistry[EB/OL].[2017-03-02].http://www.trentu.ca/academic/aminss/envmodel/models/Fish2.html
• [47]European Chemicals Agency.Guidance on information requirements and Chemical Safety Assessment Chapter R.16:Environmental exposure assessment[R].ECHA,2016
• [48]Jarvis N J,Brown C D,Granitza E,et al.Sources of error in model predictions of pesticide leaching:A case study using the MACRO model[J].Agricultural Water Management,2000,44(1):247-262
• [49]Junior R P,Jarvis N J,Boesten J J,et al.Testing MACRO(version 5.1)for pesticide leaching in a Dutch clay soil[J].Pest Management Science,2007,63(10):1011-1025
• [50]Mcqueen D A,Farenhorst A,Allaire S,et al.Automation and evaluation of three pesticide fate models for a national analysis of leaching risk in Canada[J].Canadian Journal of Soil Science,2007,87(2):203-212
• [51]彭双清,Paul L.21世纪毒性测试策略—理论与实践[M].北京:军事医学出版社,2016:3-4Peng S Q,Paul L.Toxicity testing strategy in the 21stcentury principles and practices[M].Beijing:Military Medicine Press,2016:3-4(in Chinese)
• [52]Organization for Economic Co-operation and Development.OECD guidelines for testing of chemicals.Proposal for updating guideline 305.Bioconcentration:Flowthrough fish test[R].Pairs:OECD,1996
• [53]Leeuwen C J,Vermeire T G.Risk Assessment of Chemicals:An Introduction[M].Springer Science&Business Media,2007
• [54]魏启文,陶传江,宋稳成,等.农药风险评估及其现状与对策研究[J].农产品质量与安全,2010(2):38-42Wei Q W,Tao C J,Song W C,et al.Study on the situation and countermeasure of pesticide risk assessment[J].Quality and Safety of Agro-Products,2010(2):38-42(in Chinese)
• [55]Ankley G T,Bennett R S,Erickson R J,et al.Adverse outcome pathways:A conceptual framework to support ecotoxicology research and risk assessment[J].Environmental Toxicology and Chemistry,2010,29(3):730-741
• (1)下载地址:https://www.epa.gov/tscascreening-tools/download-epi-suitetm-estimation-program-interface-v411
• (2)下载地址:https://echa.europa.eu/support/oecd-qsar-toolbox
• (3)下载地址:http://www.pbtprofiler.net/default.asp
• (4)下载地址:https://www.epa.gov/chemicalresearch/toxicity-estimation-software-tool-test
• (5)下载地址:https://www.epa.gov/tscascreening-tools/oncologictm-computer-system-evaluate-carcinogenic-potential-chemicals
• (6)下载地址:http://toxtree.Sourceforge.net/
• (7)下载地址:https://www.epa.gov/pesticidescience-and-assessing-pesticide-risks/pesticide-surface-and-ground-water-models
• (8)下载地址:https://www.epa.gov/pesticidescience-and-assessing-pesticide-risks/pesticide-surface-and-ground-water-models
• (9)下载地址:https://www.epa.gov/exposureassessment-models/express
• (10)下载地址:http://www.chemsafetypro.com/Topics/CRA/how_to_use_EUSES_to_estimate_predicted_environmental_concentrations_PEC.html
• (11)下载地址:http://www.chemsafetypro.com/Topics/CRA/how_to_use_EUSES_to_estimate_predicted_environmental_concentrations_PEC.html
• (12)下载地址:http://www.trentu.ca/academic/aminss/envmodel/models/Fish2.html
• (13)下载地址:http://focus.jrc.ec.europa.eu/projects/macro