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Trichloroethylene: Toxicity and Health Risks pp 209–237Cite as

Mathematical Modeling and Trichloroethylene

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

Abstract

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.

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Abbreviations

ADME:

Absorption, distribution, metabolism, and excretion

AIH:

Autoimmune hepatitis

ARR:

Arrest of mitosis in Aspergillus nidulans

AUC:

Area under the curve

BBDR:

Biologically-based dose response

BBPD:

Biologically-based pharmacodynamic

BDM:

Benchmark dose method

BEI:

Biological exposure index

CNS:

Central nervous system

CPK:

Compartmental pharmacokinetic

D37:

Measure of lethality in Aspergillus nidulans

DCA:

Dichloroacetic acid

DCVC:

S-(1,2-dichlorovinyl)-L-cysteine

DCVG:

S-(1,2-dichlorovinyl)glutathione

DIFF:

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

DNAPL:

Dense nonaqueous phase liquid

EDR:

Exposure-dose-response

EPA:

US Environmental Protection Agency

HBA:

H-bonding acceptor ability

HBD:

H-bonding donor ability

IC50:

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

IRIS:

Integrated Risk Information System

Kow:

Octanol-water partition coefficient

LC50:

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

LCA:

Life cycle assessment

LEC:

Induction of chromosome malsegregation leading to aneuploidy in Aspergillus nidulans

LOEC:

Lowest observed effect concentration

logP:

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

MCL:

Maximum contaminant level

MOE:

Margin of exposure

MR:

Molar refractivity

MRL:

Minimal risk level

NAPL:

Non-aqueous phase liquid

NCPK:

Non-compartmental pharmacokinetic

PBPK:

Physiologically-based pharmacokinetic

PC:

Partition coefficient

PCE:

Tetrachloroethylene, perchloroethylene

PD:

Pharmacodynamics

PEL:

Permissible exposure limit

PK:

Pharmacokinetics

QSAR:

Quantitative structure activity relationship

RfC:

Reference concentration

t1/2 :

Chemical half life

TAI:

TCE-induced autoimmunity

TBARS:

Thiobarbituric acid reactive substance

TCA:

Trichloroacetic acid

TCE:

Trichloroethylene

TCOH:

Trichloroethanol

TLV:

Threshold limit value

VOC:

Volatile organic compound

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Acknowledgements

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. Department of Chemical and Biological Engineering and School of Biomedical Engineering, Colorado State University, 1370 Campus Delivery, Fort Collins, CO, 80523-1370, USA

    Brad Reisfeld

  2. Department of Chemical and Biological Engineering, Colorado State University, 1370 Campus Delivery, Fort Collins, CO, 80523-1370, USA

    Jaime H. Ivy

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  1. Brad Reisfeld
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  2. Jaime H. Ivy
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Correspondence to Brad Reisfeld .

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Editors and Affiliations

  1. Department of Microbiology and Immunology, Arkansas Children’s Hospital Research Institute, University of Arkansas for Medical Sciences, Little Rock, Arkansas, USA

    Kathleen M. Gilbert

  2. Department of Pediatrics, Arkansas Children’s Hospital Research Institute, University of Arkansas for Medical Sciences, Little Rock, Arkansas, USA

    Sarah J. Blossom

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Reisfeld, B., Ivy, J.H. (2014). Mathematical Modeling and Trichloroethylene. In: Gilbert, K., Blossom, S. (eds) Trichloroethylene: Toxicity and Health Risks. Molecular and Integrative Toxicology. Springer, London. https://doi.org/10.1007/978-1-4471-6311-4_11

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