开发全氟和多氟烷基物质反应库：鉴定环境和生物系统中可能的转化途径。
Development of a PFAS reaction library: identifying plausible transformation pathways in environmental and biological systems.
机构信息
Center for Environmental Measurement and Modeling, United States Environmental Protection Agency, Athens, Georgia 30605, USA.
Oak Ridge Institute for Science and Education (ORISE), Hosted at U.S. Environmental Protection Agency, Athens, Georgia 30605, USA.
出版信息
Environ Sci Process Impacts. 2022 May 25;24(5):689-753. doi: 10.1039/d1em00445j.
Abstract
Perfluoroalkyl and polyfluoroalkyl substances (PFAS) are used in many consumer applications due to their stain repellency, surfactant properties, ability to form water-proof coatings and use in fire suppression. The production, application, transport, use and disposal of PFAS and PFAS-treated products have resulted in their wide-spread occurrence in environmental and biological systems. Concern over exposure to PFAS and their transformation products and metabolites has necessitated the development of tools to predict the transformation of PFAS in environmental systems and metabolism in biological systems. We have developed reaction libraries for predicting transformation products and metabolites in a variety of environmental and biological reaction systems. These reaction libraries are based on generalized reaction schemes that encode the process science of PFAS reported in the peer-reviewed literature. The PFAS reaction libraries will be executed through the Chemical Transformation Simulator, a web-based tool that is available to the public. These reaction libraries are intended for predicting the environmental transformation and metabolism of PFAS only.
摘要
全氟烷基和多氟烷基物质（PFAS）由于其抗污渍、表面活性剂特性、形成防水涂层的能力以及在灭火中的应用，被广泛应用于许多消费产品中。PFAS 和经过 PFAS 处理的产品的生产、应用、运输、使用和处置导致其在环境和生物系统中广泛存在。由于担心接触 PFAS 及其转化产物和代谢物，因此需要开发工具来预测 PFAS 在环境系统中的转化和在生物系统中的代谢。我们已经开发了反应库，用于预测各种环境和生物反应系统中的转化产物和代谢物。这些反应库基于广义的反应方案，该方案编码了同行评议文献中报道的 PFAS 的过程科学。PFAS 反应库将通过 Chemical Transformation Simulator 执行，这是一个可供公众使用的基于网络的工具。这些反应库仅用于预测 PFAS 的环境转化和代谢。
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