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Amidst tightening regulations, the proliferation of next-generation per- and polyfluoroalkyl substances (PFAS) necessitates a deeper understanding of their environmental fate and potential risks. Here, we conducted a comprehensive assessment of PFAS in the water and sediment of Taihu Lake, incorporating both nontarget and target screening, seasonal and geographical variation analysis, and risk prioritization. A total of 58 PFAS from 13 classes were identified, revealing complex PFAS contamination. In addition to short-chain perfluoroalkyl carboxylates (PFCAs) and sulfonates (PFSAs), bis(trifluoromethanesulfonyl)imide (Ntf2) and perfluoro-2,5-dimethyl-3,6-dioxo-heptanoic acid (C7 HFPO-TA) exhibited relatively high concentrations in water, with median values of 21.7 and 5.72 ng/L, respectively. Seasonal and geographical variation analysis revealed elevated levels of C7 HFPO-TA, Ntf2, and perfluorohexanoic acid (PFHxA) in the northeastern areas, suggesting transport via water diversion project. Multicriteria risk prioritization identified four high priority PFAS (Ntf2, C7 HFPO-TA, PFHxA, and perfluorooctanoic acid (PFOA)) in water and two high priority PFAS (hexafluoropropylene oxide dimer acid (HFPO–DA) and PFHxA) in sediment. Overall, this study revealed Ntf2 and C7 HFPO-TA as priority PFAS in Taihu Lake, underscoring the urgent necessity of evaluating risks associated with these emerging PFAS.

Binding with proteins is a critical molecular initiating event through which environmental pollutants exert toxic effects in humans. Previous studies have been limited by the availability of three-dimensional (3D) protein structures and have focused on only a small set of environmental contaminants. Using the highly accurate 3D protein structure predicted by AlphaFold2, this study explored over 60 million interactions obtained through molecular docking between 20,503 human proteins and 1251 potential endocrine-disrupting chemicals. A total of 66,613,773 docking results were obtained, 1.2% of which were considered to be high binding, as their docking scores were lower than −7. Monocyte to macrophage differentiation factor 2 (MMD2) was predicted to interact with the highest number of environmental pollutants (526), with polychlorinated biphenyls and polychlorinated dibenzofurans accounting for a significant proportion. Dimension reduction and clustering analysis revealed distinct protein profiles characterized by high binding affinities for perfluoroalkyl and polyfluoroalkyl substances (PFAS), phthalate-like chemicals, and other pollutants, consistent with their uniquely enriched pathways. Further structural analysis indicated that binding pockets with a high proportion of charged amino acid residues, relatively low α-helix content, and high β-sheet content were more likely to bind to PFAS than others. This study provides insights into the toxicity pathways of various pollutants impacting human health and offers novel perspectives for the establishment and expansion of adverse outcome pathway-based models.

There has been widespread concern about the health hazards of per- and polyfluoroalkyl substances (PFAS), which may be the risk factor for hyperuricemia with evidence still insufficient in the general population in China. Here, we conducted a nationwide study involving 9,580 adults aged 18 years or older from 2017 to 2018, measured serum concentrations of uric acid and PFAS (PFOA, PFOS, 6:2 Cl-PFESA, PFNA, PFHxS) in participants, to assess the associations of individual PFAS with hyperuricemia, and estimated a joint effect of PFAS mixtures. We found positive associations of higher serum PFAS with elevated odds of hyperuricemia in Chinese adults, with the greatest contribution from PFOA (69.37%). The nonmonotonic dose–response (NMDR) relationships were observed for 6:2 Cl-PFESA and PFHxS with hyperuricemia. Participants with less marine fish consumption, overweight, and obesity may be the sensitive groups to the effects of PFAS on hyperuricemia. We highlight the potential health hazards of legacy long-chain PFAS (PFOA) once again because of the higher weights of joint effects. This study also provides more evidence about the NMDR relationships in PFAS with hyperuricemia and emphasizes a theoretical basis for public health planning to reduce the health hazards of PFAS in sensitive groups.