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httk: R Package for High-Throughput Toxicokinetics.

Robert G Pearce1, R Woodrow Setzer1, Cory L Strope1

  • 1U.S. Environmental Protection Agency 109 T.W. Alexander Dr. Mail Code D143-02 Research Triangle Park, NC 27711, United States of America wambaugh.john@epa.gov URL: http://www.epa.gov/ncct/.

Journal of Statistical Software
|September 18, 2018
PubMed
Summary
This summary is machine-generated.

The httk R package provides toxicokinetic models to predict chemical tissue concentrations and inform risk assessments. This tool aids in understanding chemical safety by integrating high-throughput screening data.

Keywords:
ToxCasthigh-throughputhttkpharmacokineticstoxicokinetics

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Area of Science:

  • Environmental chemistry
  • Toxicology
  • Computational biology

Background:

  • High-throughput screening (HTS) programs like ToxCast and Tox21 have profiled numerous chemicals with limited hazard and exposure data.
  • Toxicokinetic (TK) models are crucial for predicting chemical concentrations in tissues following exposure.
  • A reverse dosimetry approach uses TK models to estimate exposure doses linked to bioactive tissue concentrations identified by HTS.

Purpose of the Study:

  • To develop and release the httk R software package, incorporating four TK models.
  • To enable parameterization of these models using in vitro data and physicochemical properties.
  • To provide tools for Monte Carlo sampling, reverse dosimetry, and concentration-time simulation analysis.

Main Methods:

  • Developed four TK models within the R package httk.
  • Enabled model parameterization using in vitro data (plasma protein binding, hepatic clearance), physicochemical properties, and species-specific physiological data.
  • Integrated tools for Monte Carlo sampling, reverse dosimetry, and simulation analysis.

Main Results:

  • The httk package can predict TK for 553 chemicals across humans, rats, mice, dogs, and rabbits using human in vitro data.
  • Includes predictions for 94 pharmaceuticals and 415 ToxCast chemicals.
  • Provides rat-specific in vitro data for 67 chemicals and is designed for future data augmentation.

Conclusions:

  • The httk R package facilitates the integration of TK into the statistical analysis of HTS chemicals.
  • Enables prediction of tissue concentrations and application of reverse dosimetry for risk assessment.
  • Supports data-driven chemical safety evaluations by incorporating TK principles.