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Computational Toxicology: Application in Environmental Chemicals

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Computational Toxicology

Part of the book series: Methods in Molecular Biology ((MIMB,volume 929))

Abstract

This chapter provides an overview of computational models that describe various aspects of the source-to-health effect continuum. Fate and transport models describe the release, transportation, and transformation of chemicals from sources of emission throughout the general environment. Exposure models integrate the microenvironmental concentrations with the amount of time an individual spends in these microenvironments to estimate the intensity, frequency, and duration of contact with environmental chemicals. Physiologically based pharmacokinetic (PBPK) models incorporate mechanistic biological information to predict chemical-specific absorption, distribution, metabolism, and excretion. Values of parameters in PBPK models can be measured in vitro, in vivo, or estimated using computational molecular modeling. Computational modeling is also used to predict the respiratory tract dosimetry of inhaled gases and particulates [computational fluid dynamics (CFD) models], to describe the normal and xenobiotic-perturbed behaviors of signaling pathways, and to analyze the growth kinetics of preneoplastic lesions and predict tumor incidence (clonal growth models).

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Disclaimer

The United States Environmental Protection Agency through its Office of Research and Development funded and managed the research described here. It has been subjected to Agency’s administrative review and approved for publication.

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Authors and Affiliations

  1. National Exposure Research Laboratory, U.S. Environmental Protection Agency, Research Triangle Park, NC, USA

    Yu-Mei Tan & Rogelio Tornero-Velez

  2. National Health and Environmental Effects Research Laboratory, U.S. Environmental Protection Agency, Research Triangle Park, NC, USA

    Rory Conolly

  3. National Exposure Research Laboratory, US Environmental Protection Agency, Research Triangle Park, NC, USA

    Daniel T. Chang, Michael R. Goldsmith, Shane D. Peterson & Curtis C. Dary

Authors
  1. Yu-Mei Tan
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  2. Rory Conolly
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  3. Daniel T. Chang
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  4. Rogelio Tornero-Velez
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  5. Michael R. Goldsmith
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  6. Shane D. Peterson
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  7. Curtis C. Dary
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Corresponding author

Correspondence to Yu-Mei Tan .

Editor information

Editors and Affiliations

  1. School of Biomedical Engineering, Chemical & Biological Engineering, Colorado State University, Campus Delivery 1370, Fort Collins, 80523-1370, Colorado, USA

    Brad Reisfeld

  2. , Chemical & Biological Engineering, Colorado State University, Campus Delivery 1370, Fort Collins, 80523-1370, Colorado, USA

    Arthur N. Mayeno

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Tan, YM. et al. (2012). Computational Toxicology: Application in Environmental Chemicals. In: Reisfeld, B., Mayeno, A. (eds) Computational Toxicology. Methods in Molecular Biology, vol 929. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-62703-050-2_2

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  • DOI: https://doi.org/10.1007/978-1-62703-050-2_2

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  • Publisher Name: Humana Press, Totowa, NJ

  • Print ISBN: 978-1-62703-049-6

  • Online ISBN: 978-1-62703-050-2

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