Per- and Polyfluoroalkyl Substances (PFAS) in PubChem: 7 Million and Growing

Per- and polyfluoroalkyl substances (PFAS) are of high concern, with calls to regulate them as a class. In 2021, the Organisation for Economic Co-operation and Development (OECD) revised the definition of PFAS to include any chemical containing at least one saturated CF2 or CF3 moiety. The consequence is that one of the largest open chemical collections, PubChem, with 116 million compounds, now contains over 7 million PFAS under this revised definition. These numbers are several orders of magnitude higher than previously established PFAS lists (typically thousands of entries) and pose an incredible challenge to researchers and computational workflows alike. This article describes a dynamic, openly accessible…

• EC
  European Commission

  Award: 101036756
• FN
  Fonds National de la Recherche Luxembourg

  Awards: A18/BM/12341006, 12341006
• NI
  National Institutes of Health
• H2
  Horizon 2020 Framework Programme

  Award: 101036756
• UN
  U.S. National Library of Medicine