A modeling assessment of the physicochemical properties and environmental fate of emerging and novel per- and polyfluoroalkyl substances
Abstract
Long-chain perfluoroalkyl carboxylic acids (PFCAs) and perfluoroalkane sulfonic acids (PFSAs) are persistent, bioaccumulative, and toxic contaminants that are globally present in the environment, wildlife and humans. Phase-out actions and use restrictions to reduce the environmental release of long-chain PFCAs, PFSAs and their precursors have been taken since 2000. In particular, long-chain poly- and perfluoroalkyl substances (PFASs) are being replaced with shorter-chain homologues or other fluorinated or non-fluorinated alternatives. A key question is: are these alternatives, particularly the structurally similar fluorinated alternatives, less hazardous to humans and the environment than the substances they replace? Several fluorinated alternatives including perfluoroether carboxylic acids (PFECAs) and perfluoroether sulfonic acids (PFESAs) have been recently identified. However, the scarcity of experimental data prevents hazard and risk assessments for these substances. In this study, we use state-of-the-art in silico tools to estimate key properties of these newly identified fluorinated alternatives. [i] COSMOtherm and SPARC are used to estimate physicochemical properties. The US EPA EPISuite software package is used to predict degradation half-lives in air, water and soil. [ii] In combination with estimated chemical properties, a fugacity-based multimedia mass-balance unit-world model - the OECD Overall Persistence (POV) and Long-Range Transport Potential (LRTP) Screening Tool - is used to assess the likely environmental fate of these alternatives. Even though the fluorinated alternatives contain some structural differences, their physicochemical properties are not significantly different from those of their predecessors. Furthermore, most of the alternatives are estimated to be similarly persistent and mobile in the environment as the long-chain PFASs. The models therefore predict that the fluorinated alternatives will become globally distributed in the environment similar to their predecessors. Although such in silico methods are coupled with uncertainties, this preliminary assessment provides enough cause for concern to warrant experimental work to better determine the properties of these fluorinated alternatives.
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After PFOS and PFOA were phased out, industry moved production toward shorter-chain PFSAs and PFCAs and replacement chemicals such as GenX.
“Since the phase out of PFASs such as PFOS, PFOA, and their precursors, industry has shifted production to shorter chain length PFSAs and PFCAs and other replacement chemicals such as perfluoroalkyl ether acids (e.g., GenX).5,6”
From Presence of Emerging Per- and Polyfluoroalkyl Substances (PFASs) in River and Drinking Water near a Fluorochemical Production Plant in the Netherlands (2017) · cites this paper as [5]
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- Authors
- Gomis, M. I., Wang, Z., Scheringer, M., & Cousins, I. T.
- Affiliations
- Stockholm University (SE)
- ETH Zurich (CH)
- Corresponding author
- Cousins, Ian T.
- Venue
- Science of The Total Environment
- Publisher
- Elsevier BV
- Published
- 2015-02
- Volume
- 505
- Pages
- 981-991
- ISSN
- 0048-9697 (ISSN-L)
- OpenAlex
- W2089687771
- Cited by
- 211
- References
- 8
- Citations by year
- 2026: 20 · 2025: 20 · 2024: 25 · 2023: 22 · 2022: 18 · 2021: 19 · 2020: 19 · 2019: 22 · 2018: 20 · 2017: 9 · 2016: 8 · 2015: 8 · 2014: 1
- FWCI
- 6.59
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- The Science of The Total Environment (publishedVersion)
- PubMed (publishedVersion)
- Multilingual Matters (Channel View Publications) (submittedVersion)
- Funders
- European Union's Seventh Framework Programme (316665)
- Swiss Federal Office for the Environment
- Topics
- Physical Sciences › Environmental Science › Environmental Chemistry › Per- and polyfluoroalkyl substances research
- Physical Sciences › Environmental Science › Health, Toxicology and Mutagenesis › Toxic Organic Pollutants Impact
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Pharmaceutical Science › Fluorine in Organic Chemistry
- Keywords
- per- and polyfluoroalkyl substances, perfluorinated carboxylic acids, physicochemical property prediction, environmental fate, persistence, fugacity modeling, COSMOtherm, SPARC
- MeSH terms
- Environment, Environmental Monitoring, Environmental Pollutants, Fluorocarbons, Models, Chemical, Risk Assessment
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