Mathematical Modeling and Trichloroethylene

Part of the Molecular and Integrative Toxicology book series (MOLECUL)


Mathematical modeling has been used extensively to quantify and characterize the disposition, fate, and risk associated with the volatile organic chemical trichloroethylene (TCE). Here, we summarize many of these models that have been developed and applied across the exposure-dose-effect continuum, ranging from pharmacokinetic and pharmacodynamic models to quantitative structure-activity relationships. We conclude by reviewing some future directions in computational modeling that are increasingly used to inform an understanding of the adverse health effects associated with exposure to TCE, and introduce elements of a first-generation systems biology model of TCE-induced autoimmune disease.


Mathematical modeling Computational modeling Exposure Pharmacokinetics Pharmacodynamics QSAR Systems biology Omics Dose response 

Acronyms and Abbreviations


Absorption, distribution, metabolism, and excretion


Autoimmune hepatitis


Arrest of mitosis in Aspergillus nidulans


Area under the curve


Biologically-based dose response


Biologically-based pharmacodynamic


Benchmark dose method


Biological exposure index


Central nervous system


Compartmental pharmacokinetic


Measure of lethality in Aspergillus nidulans


Dichloroacetic acid






Difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital


Dense nonaqueous phase liquid




US Environmental Protection Agency


H-bonding acceptor ability


H-bonding donor ability


Chemical concentration that inhibits some endpoint in 50 % of the test animals in a given time


Integrated Risk Information System


Octanol-water partition coefficient


Chemical concentration that kills 50 % of the test animals in a given time


Life cycle assessment


Induction of chromosome malsegregation leading to aneuploidy in Aspergillus nidulans


Lowest observed effect concentration


The log of the ratio of concentration of neutral species in octanol divided the concentration of neutral species in water


Maximum contaminant level


Margin of exposure


Molar refractivity


Minimal risk level


Non-aqueous phase liquid


Non-compartmental pharmacokinetic


Physiologically-based pharmacokinetic


Partition coefficient


Tetrachloroethylene, perchloroethylene




Permissible exposure limit




Quantitative structure activity relationship


Reference concentration


Chemical half life


TCE-induced autoimmunity


Thiobarbituric acid reactive substance


Trichloroacetic acid






Threshold limit value


Volatile organic compound



The authors thank Dr. Arthur N. Mayeno for his contribution to the materials contained in this chapter.


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Authors and Affiliations

  1. 1.Department of Chemical and Biological Engineering and School of Biomedical EngineeringColorado State UniversityFort CollinsUSA
  2. 2.Department of Chemical and Biological EngineeringColorado State UniversityFort CollinsUSA

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