Development of physiologically based toxicokinetic models for 3-monochloropropane-1,2-diol and glycidol

Wei Jia, Jiahao Jiang, Xing Ke, Lange Zhang, Yaoran Li, Xuzhi Wan, Jingjing Jiao, Yu Zhang*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review


3-Monochloropropane-1,2-diol (3-MCPD), glycidol, together with their fatty acid esters are commonly presented in various food and have shown carcinogenicity in various laboratory animals. Public health risk assessment of 3-MPCD and glycidol exposure relies on quantitative tools that represent their in vivo toxicokinetics. In order to better understand the absorption, distribution, metabolism, and excretion profiles of 3-MCPD and glycidol in male rats, a physiologically based pharmacokinetic (PBTK) model was developed. The model's predictive power was evaluated by comparing in silico simulations to in vivo time course data obtained from experimental studies. Results indicate that our PBTK model successfully captured the toxicokinetics of both free chemicals in key organs, and their metabolites in accessible biological fluids. With the validated PBTK model, we then gave an animal-free example on how to extrapolate the toxicological knowledge acquired from a single gavage to a realistic dietary intake scenario. Three biomarkers, free compound in serum, urinary metabolite DHPMA, and glycidol-hemoglobin adduct (diHOPrVal) were selected for in silico simulation following constant dietary intakes, and their internal levels were correlated with proposed external daily exposure via reverse dosimetry approaches. Taken together, our model provides a computational approach for extrapolating animal toxicokinetic experiments to biomonitoring measurement and risk assessment.

Original languageEnglish
Article number113555
JournalFood and Chemical Toxicology
Publication statusPublished - Feb 2023

Scopus Subject Areas

  • Food Science
  • Toxicology

User-Defined Keywords

  • 3-monochloropropane-1,2-diol
  • Biomarker
  • Glycidol
  • Physiologically based toxicokinetic model
  • Risk assessment


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