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首页> 外文期刊>Environmental Science & Technology >Reaction Library to Predict Direct Photochemical Transformation Products of Environmental Organic Contaminants in Sunlit Aquatic Systems
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Reaction Library to Predict Direct Photochemical Transformation Products of Environmental Organic Contaminants in Sunlit Aquatic Systems

机译：反应文库预测阳光水产系统中环保有机污染物的直接光化学转化产物

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摘要

Cheminformatics-based applications to predict transformation pathways of environmental contaminants are useful to quickly prioritize contaminants with potentially toxic/persistent products. Direct photolysis can be an important degradation pathway for sunlight-absorbing compounds in aquatic systems. In this study, we developed the first freely available direct photo-transformation pathway predictive tool, which uses a rule-based reaction library. Journal publications studying diverse contaminants (such as pesticides, pharmaceuticals, and energetic compounds) were systematically compiled to encode 155 reaction schemes into the reaction library. The execution result of this predictive tool was internally evaluated against 390 compounds from the compiled journal publications and externally evaluated against 138 compounds from the regulatory reports. The recall (sensitivity) and precision (selectivity) were 0.62 and 0.35, respectively, for internal evaluation, and 0.56 and 0.20, respectively, for external evaluation, when only the products formed from the first reaction step were counted. This predictive tool could help to narrow the data gaps in chemical registration /evaluation and inform future experimental studies.
机译：基于化学信息学的应用，以预测环境污染物的转化途径可用于快速优先优先考虑具有潜在有毒/持久产品的污染物。直接光解可以是水产系统中的阳光吸收化合物的重要降解途径。在这项研究中，我们开发了第一个可自由的直接照片转换途径预测工具，其使用基于规则的反应库。系统地编制研究不同污染物（如农药，药物和能量化合物）的杂志出版物以将155个反应性方案编码为反应文库。该预测工具的执行结果在内部评估了来自编译的期刊出版物的390种化合物，并在监管报告中对138种化合物进行外部评估。召回（敏感性）和精度（选择性）分别为0.62和0.35，分别用于内部评估，0.56和0.20分别用于外部评估，当仅计算由第一反应步骤形成的产物时。这种预测工具可以帮助缩小化学登记/评估中的数据差距，并告知未来的实验研究。

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  • 来源
    《Environmental Science & Technology》 |2020年第12期|7271-7279|共9页
  • 作者

    Chenyi Yuan; Caroline Tebes-Stevens; Eric J. Weber;

  • 作者单位

    Oak Ridge Institute for Science and Education (ORISE) hosted at United States Environmental Protection Agency Athens Georgia 30605 United States;

    Center for Environmental Measurement and Modeling United States Environmental Protection Agency Athens Georgia 30605 United States;

    Center for Environmental Measurement and Modeling United States Environmental Protection Agency Athens Georgia 30605 United States;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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  • 正文语种 eng
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