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Mechanistic models are utilized in individual analysis using single-source data, but imperfections arise due to data collection errors, preventing perfect prediction of observed data. The mathematical equation involves known values (Xi), observed concentrations (Ci), measurement errors (εi), model parameters (ϕj), and the related function (ƒi) for i number of values. Different least-squares metrics quantify differences between predicted and observed values. The ordinary least...
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Related Experiment Video

Updated: May 3, 2026

Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow
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PBPK modeling for PFOS and PFOA: validation with human experimental data.

Francesc Fàbrega1, Vikas Kumar1, Marta Schuhmacher1

  • 1Laboratory of Toxicology and Environmental Health, School of Medicine, IISPV, Universitat Rovira i Virgili, Reus, Catalonia, Spain; Environmental Engineering Laboratory, Departament d'Enginyeria Química, Universitat Rovira i Virgili, Tarragona, Catalonia, Spain.

Toxicology Letters
|January 21, 2014
PubMed
Summary

Physiologically-based pharmacokinetic (PBPK) models were adapted to estimate human tissue burdens of perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS). Human-derived data improved model suitability, but further research is needed to reduce uncertainty in PFAS distribution.

Keywords:
Perfluorooctane sulfonate (PFOS)Perfluorooctanoic acid (PFOA)Physiologically-based pharmacokinetic (PBPK) modelTarget tissuesToxicokinetic modeling

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Area of Science:

  • Environmental Chemistry
  • Toxicology
  • Pharmacokinetics

Background:

  • Growing concern over human toxicity of per- and polyfluoroalkyl substances (PFASs), particularly PFOA and PFOS.
  • Existing research on PFAS burdens in humans is limited, primarily focusing on plasma, creating a knowledge gap in tissue distribution.

Purpose of the Study:

  • To test and adapt an existing physiologically-based pharmacokinetic (PBPK) model for predicting PFOA and PFOS levels in human tissues.
  • To estimate PFAS content within various human tissue compartments using the adapted PBPK model.

Main Methods:

  • Model validation using PFOA and PFOS concentrations in food and drinking water from Tarragona County, Spain.
  • Comparison of model predictions with experimentally determined PFOA and PFOS levels in human blood, liver, kidney, and brain.
  • Evaluation of the suitability of human-derived versus rat-derived partition coefficient (Pk) data for the PBPK model.

Main Results:

  • Human-derived partition coefficient data demonstrated greater suitability for the PBPK model compared to rat-based data.
  • Despite improvements, significant uncertainty and variability in the data prevent conclusive results regarding PFAS tissue burdens.
  • The adapted PBPK model showed potential but requires refinement.

Conclusions:

  • Further research is essential to reduce parametric uncertainty in PBPK models for PFAS.
  • Expanding biological monitoring studies is crucial for a comprehensive understanding of PFOA and PFOS distribution in the human body.