Per- and polyfluoroalkyl substances (PFASs) are a class of environmentally persistent compounds that interfere with metabolic pathways in humans and in animals. These compounds have a widespread use from food packaging to water-repellent clothing and non-stick cookware. PFASs have shown to interact with the thyroid hormone, plasma proteins and certain nuclear hormone receptors such as pregnane X receptor. The interaction as well as the binding of PFAS compounds to these proteins determine the level of their toxicity and the bioaccumulation, therefore prediction of the PFAS binding and interactions provide useful information regarding the toxicity assessment. “Long-chain” PFASs, defined as perfluoroalkyl carboxylic acids (PFCAs) with seven or more carbons and perfluorosulfonic acids (PFSAs) with six or more carbons forming their carbon backbone, have been slowly replaced with alternative PFASs, both “short-chain” variants and fluorinated alternatives, which typically have different functionalities. <br/>The adverse effects of PFASs are believed to be chain length and functional group dependent: the shorter the chain length or differently functionalized PFASs (such as ether groups in place of a number of fluorinated carbons), lesser the toxicity. In addition, PFOA have been shown to induce hepatic toxicity in mice as well as liver cancer in rodents. PFAS chemical space is vast (more than 4000 compounds), as the number of proteins they can interact with. Therefore, having computational approaches would help to study their binding as well as the interactions are crucial.

Effect of PFAS compounds: an in silico approach

ACS Spring 2022

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