一种筛选具有潜在持久性、迁移性和毒性(PMT)新污染物的计算毒理学模型工具

郑玉婷; 王宝成; 于洋; 黄怡; 张丽丽; 杨先海; 金彪; 林军; 张干

doi:10.7524/AJE.1673-5897.20210907001

生态毒理学报

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郑玉婷, 王宝成, 于洋, 黄怡, 张丽丽, 杨先海, 金彪, 林军, 张干. 一种筛选具有潜在持久性、迁移性和毒性(PMT)新污染物的计算毒理学模型工具[J]. 生态毒理学报, 2022, 17(3): 111-120. doi: 10.7524/AJE.1673-5897.20210907001

引用本文:

Zheng Yuting, Wang Baocheng, Yu Yang, Huang Yi, Zhang Lili, Yang Xianhai, Jin Biao, Lin Jun, Zhang Gan. A Computational Toxicological Modeling Tool for Screening Potentially Persistent, Mobile, and Toxic (PMT) Emerging Contaminants[J]. Asian journal of ecotoxicology, 2022, 17(3): 111-120. doi: 10.7524/AJE.1673-5897.20210907001

Citation:

Zheng Yuting, Wang Baocheng, Yu Yang, Huang Yi, Zhang Lili, Yang Xianhai, Jin Biao, Lin Jun, Zhang Gan. A Computational Toxicological Modeling Tool for Screening Potentially Persistent, Mobile, and Toxic (PMT) Emerging Contaminants[J]. Asian journal of ecotoxicology, 2022, 17(3): 111-120. doi: 10.7524/AJE.1673-5897.20210907001

一种筛选具有潜在持久性、迁移性和毒性(PMT)新污染物的计算毒理学模型工具

1. 生态环境部固体废物与化学品管理技术中心, 北京 100029;
2. 北京市污染源管理事务中心, 北京 100089;
3. 南京理工大学环境与生物工程学院, 南京 210094;
4. 国家有机地球化学国家重点实验室, 中国科学院广州地球化学研究所, 广州 510640

作者简介: 郑玉婷(1989—),女,工程师,研究方向为化学物质环境风险评估,E-mail:zhengyuting@meescc.cn

通讯作者: 于洋, E-mail: yuyang@meescc.cn ;

基金项目:
具有地域特征的优控有毒有害大气污染物动态识别和筛选研究总理基金课题（DQGG0305-02）；国家重点研发计划课题（2016YFD0200208，2017YFD0800701）；有机地球化学国家重点实验室开放基金课题（SKLOG2020）
中图分类号: X171.5

A Computational Toxicological Modeling Tool for Screening Potentially Persistent, Mobile, and Toxic (PMT) Emerging Contaminants

1. Solid Waste and Chemicals Management Center, Ministry of Ecology and Environment, Beijing 100029, China;
2. Beijing Municipal Pollution Source Management Center, Beijing 100089, China;
3. School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;
4. State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China

Corresponding author: Yu Yang, yuyang@meescc.cn ;

Fund Project:

摘要: 具有持久性、迁移性和毒性（PMT）的化学物质，可能会对生态环境及人类健康造成危害，正受到世界各国化学品管理机构的关注。近年来，我国化学品环境管理机构也开始关注化学物质的PMT危害特性，并逐步开展潜在PMT物质的筛选及环境风险评估工作。然而，筛选工具的缺乏已成为制约我国开展有毒有害物质以及新污染物筛选等工作的重要因素。为服务于我国潜在PMT物质的环境管理工作，本研究基于14 770条数据信息，构建了能够预测化学物质PMT特性，且能快速筛选出潜在PMT物质的高通量计算毒理学工具。该工具包含26个定性和定量模型，模型表征结果显示，定性模型均具有较好的分类性能，定量模型均具有较好的拟合优度、稳健性和预测能力。
- 新污染物 /
- 持久性 /
- 迁移性 /
- 毒性 /
- PMT /
- (定量)结构-活性关系 /
- 计算毒理学
Abstract: Chemical substances with persistence, mobility and toxicity (PMT), which may cause harm to the ecological environment and human health, are attracting the attention of chemical management agencies all over the world. In recent years, the chemical environmental management agency of China is paying attention to the PMT hazard characteristics, and is also carrying out the screening and environmental risk assessment of potential chemical substances of PMT. However, the lack of screening tools has become an important factor restricting the screening of toxic and harmful substances and new pollutants in China. In order to serve the environmental management of potential PMT substances in China, a high throughput computational toxicological tool based on 14 770 data was developed to predict the properties of PMT and rapidly identify potential PMT substances. And 26 models were included in the tool, the qualitative model characterization results indicated that they had good classification performance, and the quantitative model characterization results indicated that they had satisfied goodness-of-fit, robustness and prediction ability.
- emerging contaminants /
- persistent /
- mobile /
- toxic /
- PMT /
- (Q) SAR /
- computational toxicology

Neumann M, Schliebner I. A revised proposal for implementing criteria and an assessment procedure to identify persistent, mobile and toxic (PMT) and very persistent, very mobile (vPvM) substances registered under REACH[R]. Dessau:German Environment Agency, 2019

Achten C, Kolb A, Püttmann W. Occurrence of methyl tert-butyl ether (MTBE) in riverbank filtered water and drinking water produced by riverbank filtration. 2[J]. Environmental Science & Technology, 2002, 36(17):3662-3670

Garnett J, Halsall C, Vader A, et al. High concentrations of perfluoroalkyl acids in Arctic Seawater driven by early thawing sea ice[J]. Environmental Science & Technology, 2021, 55(16):11049-11059

Pierri D. Actual decay of tetrachloroethene (PCE) and trichloroethene (TCE) in a highly contaminated shallow groundwater system[J]. Environmental Advances, 2021, 5:100090

于洋, 林军, 郑玉婷, 等. 化学品环境管理的计算毒理学[M]. 北京:中国农业出版社, 2021:1-2

Stituto di Ricerche Farmacologiche Mario Negri. IRCCS VEGA HUB[CP/OL].[2021-08-26]. https://www.vegahub.eu/

Yap C W. PaDEL-Descriptor:An open source software to calculate molecular descriptors and fingerprints[J]. Journal of Computational Chemistry, 2011, 32(7):1466-1474

Yang X H, Ou W, Zhao S S, et al. Rapid screening of human transthyretin disruptors through a tiered in silico approach[J]. ACS Sustainable Chemistry & Engineering, 2021, 9(16):5661-5672

Liu H H, Yang X H, Lu R. Development of classification model and QSAR model for predicting binding affinity of endocrine disrupting chemicals to human sex hormone-binding globulin[J]. Chemosphere, 2016, 156:1-7

Lin S Y, Yang X H, Liu H H. Development of liposome/water partition coefficients predictive models for neutral and ionogenic organic chemicals[J]. Ecotoxicology and Environmental Safety, 2019, 179:40-49

郑玉婷. 有机化学品鱼类生物富集因子QSAR模型的构建[D]. 大连:大连理工大学, 2014:5-6 Zheng Y T. Development of QSAR models on bioconcentration factors of chemicals in fish[D]. Dalian:Dalian University of Technology, 2014:5

-6(in Chinese)

中华人民共和国国家质量监督检验检疫总局, 中国国家标准化管理委员会. 化学品分类和标签规范第28部分:对水生环境的危害:GB 30000.28-2013[S]. 北京:中华人民共和国国家质量监督检验检疫总局, 中国国家标准化管理委员会, 2013

国家质量监督检验检疫总局, 中国国家标准化管理委员会. 持久性、生物累积性和毒性物质及高持久性和高生物累积性物质的判定方法:GB/T 24782-2009[S]. 北京:中国标准出版社, 2010

Seth R, Mackay D, Muncke J. Estimating the organic carbon partition coefficient and its variability for hydrophobic chemicals[J]. Environmental Science & Technology, 1999, 33(14):2390-2394

Huang C, Jin B, Han M, et al. The distribution of persistent, mobile and toxic (PMT) pharmaceuticals and personal care products monitored across Chinese water resources[J]. Journal of Hazardous Materials Letters, 2021, 2:100026

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Citation:

Zheng Yuting, Wang Baocheng, Yu Yang, Huang Yi, Zhang Lili, Yang Xianhai, Jin Biao, Lin Jun, Zhang Gan. A Computational Toxicological Modeling Tool for Screening Potentially Persistent, Mobile, and Toxic (PMT) Emerging Contaminants[J]. Asian journal of ecotoxicology, 2022, 17(3): 111-120. doi: 10.7524/AJE.1673-5897.20210907001

一种筛选具有潜在持久性、迁移性和毒性(PMT)新污染物的计算毒理学模型工具

通讯作者: 于洋, E-mail: yuyang@meescc.cn ;

作者简介: 郑玉婷(1989—),女,工程师,研究方向为化学物质环境风险评估,E-mail:zhengyuting@meescc.cn
1. 生态环境部固体废物与化学品管理技术中心, 北京 100029;

2. 北京市污染源管理事务中心, 北京 100089;

3. 南京理工大学环境与生物工程学院, 南京 210094;

4. 国家有机地球化学国家重点实验室, 中国科学院广州地球化学研究所, 广州 510640

收稿日期: 2021-09-07

基金项目:

具有地域特征的优控有毒有害大气污染物动态识别和筛选研究总理基金课题（DQGG0305-02）；国家重点研发计划课题（2016YFD0200208，2017YFD0800701）；有机地球化学国家重点实验室开放基金课题（SKLOG2020）

关键词:

摘要: 具有持久性、迁移性和毒性（PMT）的化学物质，可能会对生态环境及人类健康造成危害，正受到世界各国化学品管理机构的关注。近年来，我国化学品环境管理机构也开始关注化学物质的PMT危害特性，并逐步开展潜在PMT物质的筛选及环境风险评估工作。然而，筛选工具的缺乏已成为制约我国开展有毒有害物质以及新污染物筛选等工作的重要因素。为服务于我国潜在PMT物质的环境管理工作，本研究基于14 770条数据信息，构建了能够预测化学物质PMT特性，且能快速筛选出潜在PMT物质的高通量计算毒理学工具。该工具包含26个定性和定量模型，模型表征结果显示，定性模型均具有较好的分类性能，定量模型均具有较好的拟合优度、稳健性和预测能力。

English Abstract

A Computational Toxicological Modeling Tool for Screening Potentially Persistent, Mobile, and Toxic (PMT) Emerging Contaminants

Corresponding author: Yu Yang, yuyang@meescc.cn ;

1. Solid Waste and Chemicals Management Center, Ministry of Ecology and Environment, Beijing 100029, China;
2. Beijing Municipal Pollution Source Management Center, Beijing 100089, China;
3. School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;
4. State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China

Received Date: 2021-09-07

Fund Project:

Keywords:

Abstract: Chemical substances with persistence, mobility and toxicity (PMT), which may cause harm to the ecological environment and human health, are attracting the attention of chemical management agencies all over the world. In recent years, the chemical environmental management agency of China is paying attention to the PMT hazard characteristics, and is also carrying out the screening and environmental risk assessment of potential chemical substances of PMT. However, the lack of screening tools has become an important factor restricting the screening of toxic and harmful substances and new pollutants in China. In order to serve the environmental management of potential PMT substances in China, a high throughput computational toxicological tool based on 14 770 data was developed to predict the properties of PMT and rapidly identify potential PMT substances. And 26 models were included in the tool, the qualitative model characterization results indicated that they had good classification performance, and the quantitative model characterization results indicated that they had satisfied goodness-of-fit, robustness and prediction ability.