ArticleToxicological sciences : an official journal of the Society of Toxicology2021
Integrative Computational Approaches to Inform Relative Bioaccumulation Potential of Per- and Polyfluoroalkyl Substances Across Species.
Article in Toxicological sciences : an official journal of the Society of Toxicology, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
What it found
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The trial behind it
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Who cites it
21 citing papers in PubMed, 44 citations in OpenAlex.
- PFAS and One Health: integrating human, animal, and environmental perspectives.Archives of toxicology · 2026Review
- Review
- Perfluoroalkane Sulfonamides and Derivatives, a Different Class of PFAS: Sorption and Microbial Biotransformation Insights.Environmental science & technology · 2025Review
- A q-RASAR approach for oral and inhalational toxicity prediction of perfluorinated and polyfluorinated compounds (PFCs) using rodent toxicity data.NAM journal · 2025Article
- An in vitro and machine learning framework for quantifying serum albumin binding of per- and polyfluoroalkyl substances.Toxicological sciences : an official journal of the Society of Toxicology · 2025Article
- In silico prediction of the interaction of legacy and novel per- and poly-fluoroalkyl substances (PFAS) with selected human transporters and of their possible accumulation in the human body.Archives of toxicology · 2024Article
- Whale baleen to monitor per- and polyfluoroalkyl substances (PFAS) in marine environments.Environmental science & technology letters · 2024Article
- Using Zebrafish to Screen Developmental Toxicity of Per- and Polyfluoroalkyl Substances (PFAS).Toxics · 2024Article
- Quantitative cross-species comparison of serum albumin binding of per- and polyfluoroalkyl substances from five structural classes.Toxicological sciences : an official journal of the Society of Toxicology · 2024Article
- The EU's Per- and Polyfluoroalkyl Substances (PFAS) Ban: A Case of Policy over Science.Toxics · 2023Review
- Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation.Journal of visualized experiments : JoVE · 2023Article
- From Protein Sequence to Structure: The Next Frontier in Cross-Species Extrapolation for Chemical Safety Evaluations.Environmental toxicology and chemistry · 2023Article
- Truth in the Serum? Estimating PFAS Relative Potency for Human Risk Assessment.Environmental health perspectives · 2022Article
- Communicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry.Environmental science & technology letters · 2022Review
- Widening the Lens on PFASs: Direct Human Exposure to Perfluoroalkyl Acid Precursors (pre-PFAAs).Environmental science & technology · 2022Article
- Understanding the dynamics of physiological changes, protein expression, and PFAS in wildlife.Environment international · 2022Review
- In Silico Methods for Environmental Risk Assessment: Principles, Tiered Approaches, Applications, and Future Perspectives.Methods in molecular biology (Clifton, N.J.) · 2022Article
- International Consortium to Advance Cross-Species Extrapolation of the Effects of Chemicals in Regulatory Toxicology.Environmental toxicology and chemistry · 2021Article
- Bioaccumulation, Biodistribution, Toxicology and Biomonitoring of Organofluorine Compounds in Aquatic Organisms.International journal of molecular sciences · 2021Review
- News Feature: How "forever chemicals" might impair the immune system.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
Abstract
Predictive toxicology is increasingly reliant on innovative computational methods to address pressing questions in chemicals assessment. Of importance is the evaluation of contaminant impact differences across species to inform ecosystem protection and identify appropriate model species for human toxicity studies. Here we evaluated 2 complementary tools to predict cross-species differences in binding affinity between per- and polyfluoroalkyl substances (PFAS) and the liver fatty acid-binding protein (LFABP): the Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS) tool and molecular dynamics (MD). SeqAPASS determined that the structure of human LFABP, a key determinant of PFAS bioaccumulation, was conserved in the majority of vertebrate species, indicating these species would have similar PFAS bioaccumulation potentials. Level 3 SeqAPASS evaluation identified several potentially destabilizing amino acid differences across species, which were generally supported by DUET stability change predictions. Nine single-residue mutations and 7 whole species sequences were selected for MD evaluation. One mutation (F50V for PFNA) showed a statistically significant difference with stronger affinity than wild-type human LFABP. Predicted binding affinities for 9 different PFAS across 7 species showed human, rat, chicken, and rainbow trout had similar binding affinities to one another for each PFAS, whereas Japanese medaka and fathead minnow had significantly weaker LFABP-binding affinity for some PFAS. Based on these analyses, the combined use of SeqAPASS and MD provides rapid screening for potential species differences with deeper structural insight. This approach can be easily extended to other important biological receptors and potential ligands.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.