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Development of a PFAS reaction library: identifying plausible transformation pathways in environmental and biological systems
Citation:
Weber, E., C. Stevens, J. Washington, AND R. Gladstone. Development of a PFAS reaction library: identifying plausible transformation pathways in environmental and biological systems. Environmental Science: Processes & Impacts. RSC Publishing, Cambridge, Uk, 24(5):689-753, (2022). https://doi.org/10.1039/d1em00445j
Impact/Purpose:
Strong and increasing international interest in perfluoroalkyl and polyfluoroalkyl substances (PFAS) results from and fuels the ever-growing number of reports concerning the occurrence of these chemicals in environmental and biological systems due to their widespread production, use and persistence. The goal of this work was to develop rules-based reaction libraries that are composed of generalized reaction schemes for generating transformation pathways for PFAS in both environmental and biological systems. The reaction libraries for the prediction of PFAS transformation products formed through these reaction schemes will be executed through the Chemical Transformation Simulator (CTS). CTS is a web-based application that provides the calculated physicochemical properties of the parent chemical and transformation products, which are predicted as a function of the reaction system of interest.
Description:
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.
URLs/Downloads:
DOI: Development of a PFAS reaction library: identifying plausible transformation pathways in environmental and biological systems
PubMed Central Link to Manuscript