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Screening of Potential PFOS Alternatives To Decrease Liver Bioaccumulation: Experimental and Computational

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Researchers explored alternatives to Perfluorooctanesulfonate (PFOS) by studying liver accumulation. They found that binding affinity to liver fatty acid binding protein (LFABP) predicts PFOS alternative accumulation, aiding safer chemical design.

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Area of Science:

  • Environmental Chemistry
  • Toxicology
  • Computational Chemistry

Background:

  • Perfluorooctanesulfonate (PFOS) is a persistent organic pollutant known for significant liver bioaccumulation and associated health risks like hepatomegaly.
  • Developing safer alternatives with reduced liver accumulation is crucial for mitigating PFOS toxicity.
  • Liver fatty acid binding protein (LFABP) is implicated in the bioaccumulation of PFOS and related compounds.

Purpose of the Study:

  • To investigate the tissue accumulation of 14 per- and polyfluoroalkyl substances (PFAS) in animal models.
  • To establish the correlation between liver accumulation and LFABP binding affinities.
  • To develop and validate computational models for predicting the LFABP binding affinities and liver accumulation of novel PFOS alternatives.

Main Methods:

  • Animal exposure experiments were conducted to measure the tissue accumulation of 14 PFAS.
  • Correlation analysis was used to link compound accumulation in rat liver with their LFABP binding affinities.
  • Quantitative structure-activity relationship (QSAR) models and molecular dynamics (MD) simulations were employed to predict LFABP binding affinities of new alternatives.
  • Binding characteristics and mechanisms were analyzed using computational simulations.
  • Experimental validation confirmed the predictive power of MD simulations for liver accumulation.

Main Results:

  • A strong positive correlation was observed between the liver accumulation of PFAS and their binding affinities to LFABP.
  • Computational models accurately predicted the LFABP binding affinities of two novel PFOS alternatives.
  • MD-based binding free energy calculations effectively indicated the relative degree of liver accumulation for PFOS alternatives.
  • Structural modifications influenced the binding mechanisms of PFOS alternatives to LFABP.

Conclusions:

  • LFABP binding affinity is a key determinant of liver accumulation for PFOS and its alternatives.
  • Computational approaches, including MD simulations, are valuable tools for designing PFOS alternatives with reduced liver bioaccumulation.
  • The study provides a framework for developing safer chemicals by predicting and minimizing liver accumulation through targeted molecular design.