EPA Science Inventory

Computational Toxicology: Application in Environmental Chemicals

Citation:

TAN, Y., R. CONOLLY, D. CHANG, R. TORNERO-VELEZ, M. GOLDSMITH, S. PETERSON, AND C. C. DARY. Computational Toxicology: Application in Environmental Chemicals. Chapter 2, Brad Reisfeld and Arthur N. Mayeno (ed.), Computational Toxicology: Volume 1, Methods in Molecular Biology. Springer Science + Business Media, LLC, New York, NY, 929:1-11, (2012).

Description:

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).

Purpose/Objective:

The National Exposure Research Laboratory′s (NERL) Human Exposure and Atmospheric Sciences Division (HEASD) conducts research in support of EPA′s mission to protect human health and the environment. HEASD′s research program supports Goal 1 (Clean Air) and Goal 4 (Healthy People) of EPA′s strategic plan. More specifically, our division conducts research to characterize the movement of pollutants from the source to contact with humans. Our multidisciplinary research program produces Methods, Measurements, and Models to identify relationships between and characterize processes that link source emissions, environmental concentrations, human exposures, and target-tissue dose. The impact of these tools is improved regulatory programs and policies for EPA.

URLs/Downloads:

Computational Toxicology: Application in Environmental Chemicals   (PDF,NA pp, 3887 KB,  about PDF)

Record Details:

Record Type: DOCUMENT (BOOK CHAPTER)
Start Date: 11/05/2012
Completion Date: 11/05/2012
Record Last Revised: 10/23/2012
Record Created: 04/18/2011
Record Released: 04/18/2011
OMB Category: Other
Record ID: 234847

Organization:

U.S. ENVIRONMENTAL PROTECTION AGENCY

OFFICE OF RESEARCH AND DEVELOPMENT

NATIONAL EXPOSURE RESEARCH LAB

HUMAN EXPOSURE AND ATMOSPHERIC SCIENCES DIVISION

EXPOSURE & DOSE RESEARCH BRANCH