Perfluoroalkyl and polyfluoroalkyl substances (PFAS) are used in many consumer applications due to their stain repellency, ability to form water-proof coatings and use in fire suppression. The production, application, transport and disposal of PFAS and PFAS treated products has resulted in their wide-spread occurrence in environmental and biological systems. Concern over exposure to PFAS 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.

This dataset is associated with the following publication: 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).