A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula

Various groups and researchers, including the authors of this work, have proposed different definitions of what constitutes per- and polyfluoroalkyl substances (PFAS). The different definitions are all based on a structural definition. Although a structural definition is reasonable, such an approach is difficult to execute if the intent is to narrow or refine the definition. This approach can also lead to inexplicable demarcations of what are and what are not PFAS. Our objective was to create a narrow, simple PFAS definition that allows interested groups to communicate with a common understanding and will also serve as a starting point to focus on substances that are of real environmental concern. Our studies have demonstrated that numerous highly fluorinated complex structures exist that make a structure-based definition difficult. We suggest that a definition based on fractional fluorination expressed as the percentage of fluorine of a molecular formula using atom counting offers advantages. Using a combination of a structure-based definition and a definition based on the fractional percentage of the molecular formula that is fluorine can provide a more inclusive and succinct definition. Thus, we propose a new definition based on four substructures along with any structures where the molecular formula is 30% fluorine by atom count. Integr Environ Assess Manag 2023;19:1333-1347. Published 2023. This article is a U.S. Government work and is in the public domain in the USA. Integrated Environmental Assessment and Management published by Wiley Periodicals LLC on behalf of Society of Environmental Toxicology & Chemistry (SETAC).