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).

Per- and polyfluoroalkyl substances (PFAS) are environmental contaminants of emerging concern. The temperature dependent gas-solid reaction of four gas-phase PFAS compounds (fluorotelomer alcohols or FTOHS) with calcium oxide is examined. This reaction shows potential as a PFAS disposal method that forms a stable and environmentally friendly end product, calcium fluoride. In addition to monitoring the destruction of the primary PFAS compound, byproducts of the thermal treatment reaction are identified and monitored to determine whether such products of incomplete destruction, which could also be a source of PFAS in the environment, are removed during the treatment process. This dataset is associated with the following publication: Riedel, T., A. Wallace, E. Shields, J. Ryan, C. Lee, and B. Linak. Low Temperature Thermal Treatment of Gas-Phase Fluorotelomer Alcohols by Calcium Oxide. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 272: 0, (2021).

Per- and polyfluoroalkyl substances (PFAS) are environmental contaminants of emerging concern. The temperature dependent gas-solid reaction of four gas-phase PFAS compounds (fluorotelomer alcohols or FTOHS) with calcium oxide is examined. This reaction shows potential as a PFAS disposal method that forms a stable and environmentally friendly end product, calcium fluoride. In addition to monitoring the destruction of the primary PFAS compound, byproducts of the thermal treatment reaction are identified and monitored to determine whether such products of incomplete destruction, which could also be a source of PFAS in the environment, are removed during the treatment process. This dataset is associated with the following publication: Riedel, T., A. Wallace, E. Shields, J. Ryan, C. Lee, and B. Linak. Low Temperature Thermal Treatment of Gas-Phase Fluorotelomer Alcohols by Calcium Oxide. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 272: 0, (2021).

Datafiles in TXT file formats listing PFAS chemicals and a list of all PFAS Chemical Lists publicly available on the CompTox Chemicals Dashboard. This dataset is associated with the following publication: Williams, A., L. Gaines, C. Grulke, C. Lowe, G. Sinclair, V. Samano, I. Thillainadarajah, B. Meyer, G. Patlewicz, and A. Richard. Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research. Frontiers in Environmental Science. Frontiers, Lausanne, SWITZERLAND, 10: 850019, (2022).

Datafiles in TXT file formats listing PFAS chemicals and a list of all PFAS Chemical Lists publicly available on the CompTox Chemicals Dashboard. This dataset is associated with the following publication: Williams, A., L. Gaines, C. Grulke, C. Lowe, G. Sinclair, V. Samano, I. Thillainadarajah, B. Meyer, G. Patlewicz, and A. Richard. Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research. Frontiers in Environmental Science. Frontiers, Lausanne, SWITZERLAND, 10: 850019, (2022).

General aggregate PFOS and PFOA exposure estimates are based on reported summary statistics from concentration studies by media, i.e. into indoor air, outdoor air, food, water, dust and soil, and published contact rates. These values were entered into a first-order PK model to estimate PFOS and PFOA blood serum concentrations. which were then compared measured concentrations reported by the 2013-2014 National Health and Nutrition Examination Survey (NHANES) measured concentrations. These methods are an expansion of the process taken by two previous studies, which predicted body burden from aggregate route intakes for PFOA and for PFOS, respectively. This dataset is associated with the following publication: East, A., P. Egeghy, E. Hubal, R. Slover, and D. Vallero. Computational estimates of daily aggregate exposure to PFOA/PFOS from 2011 to 2017 using a basic intake model. Journal of Exposure Science and Environmental Epidemiology. Nature Publishing Group, London, UK, 33: 56-68, (2023).

General aggregate PFOS and PFOA exposure estimates are based on reported summary statistics from concentration studies by media, i.e. into indoor air, outdoor air, food, water, dust and soil, and published contact rates. These values were entered into a first-order PK model to estimate PFOS and PFOA blood serum concentrations. which were then compared measured concentrations reported by the 2013-2014 National Health and Nutrition Examination Survey (NHANES) measured concentrations. These methods are an expansion of the process taken by two previous studies, which predicted body burden from aggregate route intakes for PFOA and for PFOS, respectively. This dataset is associated with the following publication: East, A., P. Egeghy, E. Hubal, R. Slover, and D. Vallero. Computational estimates of daily aggregate exposure to PFOA/PFOS from 2011 to 2017 using a basic intake model. Journal of Exposure Science and Environmental Epidemiology. Nature Publishing Group, London, UK, 33: 56-68, (2023).

Dataset for "Gaines LGT, Sinclair G, Williams AJ. A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula. Integr Environ Assess Manag. 2023 Jan 11. doi: 10.1002/ieam.4735. Epub ahead of print. PMID: 36628931". This dataset is associated with the following publication: Gaines, L., G. Sinclair, and A. Williams. A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula. Integrated Environmental Assessment and Management. Allen Press, Inc., Lawrence, KS, USA, 19(5): 1333-1347, (2023).

Dataset for "Gaines LGT, Sinclair G, Williams AJ. A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula. Integr Environ Assess Manag. 2023 Jan 11. doi: 10.1002/ieam.4735. Epub ahead of print. PMID: 36628931". This dataset is associated with the following publication: Gaines, L., G. Sinclair, and A. Williams. A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula. Integrated Environmental Assessment and Management. Allen Press, Inc., Lawrence, KS, USA, 19(5): 1333-1347, (2023).