Journal of chemical information and modeling
Jul 22, 2025
Fraction unbound in plasma () is a crucial parameter in physiologically based toxicokinetic (PBTK) models, representing the fraction of a chemical compound that is not sequestered by plasma proteins when present in the bloodstream. This is often used...
As regulations ban legacy PFASs, many emerging PFASs are being developed, leading to their release into the aquatic environment and drinking water. However, research studies on these emerging PFASs in drinking water are limited, and current standards...
Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants with widespread use and bioaccumulative potential. Short-chain PFAS such as perfluorohexanoic acid (PFHxA) and perfluorohexane sulfonate (PFHxS) have been introduced...
Per- and polyfluoroalkyl substances (PFAS), commonly known as "forever chemicals", are ubiquitous in surface waters and potentially threaten human health and ecosystems. Despite extensive monitoring efforts, PFAS risk in European surface waters remai...
Metabolic syndrome (MetS) is a major global public health concern due to its rising prevalence and association with increased risks of cardiovascular disease and type 2 diabetes. Emerging evidence suggests that environmental chemical exposures may pl...
In this study, we introduce PFASorptionML, a novel machine learning (ML) tool developed to predict solid-liquid distribution coefficients () for per- and polyfluoroalkyl substances (PFAS) in soils. Leveraging a data set of 1,274 entries for PFAS in ...
Microplastics (MPs) and per/polyfluoroalkyl substances (PFASs), as emerging pollutants widely present in aquatic environments, pose a significant threat to human health through the horizontal gene transfer (HGT) of antibiotic resistance genes (ARGs)....
Wastewater treatment plants (WWTPs) are significant sources of per- and polyfluoroalkyl substances (PFAS) pollution, but comprehensive monitoring and management are impractical and cost-prohibitive. To strengthen monitoring programs, we developed mac...
Ubiquitous per- and poly-fluoroalkyl substances (PFAS) threaten human's health and attract worldwide attention. PFAS-mediated toxicity involves adverse effects of PFAS on proteins, and assessment of PFAS-protein binding interactions helps to explain ...
The extensive use of per- and polyfluoroalkyl substances (PFAS) in industrial and consumer products poses health risks due to their toxicity. Computational toxicology approaches, particularly quantitative structure-activity relationship (QSAR) models...
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