Per- and polyfluoroalkyl substances (PFASs) are a family of synthetic, heavily fluorinatedcompounds that are known for desirable properties such as water and oil repellency and stabilityat extreme temperatures. These properties have made PFASs very useful in products ranging fromcarpeting to food packaging. However, a number of PFASs have been linked to detrimental impactsupon the environment and health. A major source of PFAS accumulation in the environment is aqueous firefighting foams (AFFF), which contain a variety of PFASs, including PFOA, PFOS, and PFHxS. PFAS contamination from industrial and airport (civilian and military) sites in areas such as the Great Lakes have resulted in bioaccumulation in organisms in the environmental eco-structure. It has been shown that PFAS have affinities to a number of types of proteins such as nuclearreceptors (NRs). 1,2 NRs are a family of transcription factors that, when activated, regulatephysiological processes such as gene expression, metabolism, and reproduction. 2 In this research, the toxic effects of PFAS on the reproduction, growth and metabolism of PFAS on aquaticorganisms—rainbow trout, fathead minnows, and Daphnia magna—have been investigated usingmolecular dynamics (MD) simulations and binding free-energy calculations. These computationalapproaches provide insight into the molecular mechanisms of PFAS toxicity by indicating howthese compounds interact with the proteins, potentially disrupting essential physiological pathwaysand contributing to the understanding of species-specific sensitivity.
Massoud et al. (Sun,) studied this question.