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Assembly and curation of a list of per- and polyfluoroalkyl substances (PFAS) to support environmental science research
Citation:
Williams, A., L. Gaines, C. Grulke, C. Lowe, I. Thillainadarajah, B. Meyer, G. Patlewicz, AND A. Richard. Assembly and curation of a list of per- and polyfluoroalkyl substances (PFAS) to support environmental science research. Frontiers Submission, N/A, N/A, November 30, 2021.
Impact/Purpose:
Mapping of chemical lists to the chemistry content in DSSTox, which serves as the chemical gateway to ORD data, is a necessary step towards integrating EPA chemical data resources and accessing the full range of capabilities of the CompTox Chemicals Dashboard. Chemical list curation, in turn, is a highly controlled process involving the application of automated cheminformatics tools and workflows coupled with expert manual review to ensure unique and accurate chemical identifier and structure mappings, both within the list, and in relation to list¿associated data. Chemical list curation is a fundamental activity that underpins a wide range of ORD research programs and requires coordination and focused support to address program office partner needs. The results of these efforts will be of direct benefit to program and regional offices as well as the greater scientific community.
Description:
Per-and polyfluoroalkyl substances (PFAS) are a group of fluorinated substances that have generated increased public attention due to their potential health hazard and widespread presence in the environment. An attempt to define PFAS and establish standard categories was established in Buck et al. 2011. Since then, various groups, including the Organization for Economic Co-operation and Development and U.S. Environmental Protection Agency, have defined PFAS differently to serve their respective needs. The U.S. EPA’s CompTox Chemicals Dashboard is a public resource providing access to predicted or experimental data for ~900,000 chemical substances, the majority with defined structures, and with data types including hazard, bioactivity, property, and exposure data. With the increased attention given to PFAS, efforts have been dedicated to the assembly and curation of thousands of PFAS substances into the DSSTox database underlying the Dashboard. A set of more than 30 PFAS lists spanning EPA and international regulatory interests, as well as lists pertaining to research activities and analytical methods, are currently delivered via the Dashboard. Depending on the definition of what is deemed to be a PFAS, approximately 6,000 to upwards of 38,000 compounds currently in the Dashboard could be considered PFAS. We have defined an inventory of over 10000 PFAS structures (PFASSTRUC) using a set of clearly defined structural filters that encompass current EPA programmatic interests. This list is serving as a benchmark for the community to apply cheminformatics approaches and better understand and survey the scope of PFAS chemistries of potential concern. Such resources can help support the PFAs community to better frame the PFAS problem and aid in the development of categorization approaches for PFAS, as well as support the reporting of relevant data for the agency. Abstract does not reflect EPA policy.