Computational Toxicology

1st Edition

Methods and Applications for Risk Assessment

Editors: Bruce Fowler
Hardcover ISBN: 9780123964618
eBook ISBN: 9780123965080
Imprint: Academic Press
Published Date: 26th June 2013
Page Count: 274
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Computational Toxicology: Methods and Applications for Risk Assessment is an essential reference on the translation of computational toxicology data into information that can be used for more informed risk assessment decision-making. This book is authored by leading international investigators who have real-world experience in relating computational toxicology methods to risk assessment. Key topics of interest include QSAR modeling, chemical mixtures, applications to metabolomic and metabonomic data sets, toxicogenomic analyses, applications to REACH informational strategies and much more. The examples provided in this book are based on cutting-edge technologies and set out to stimulate the further development of this promising field to offer rapid, better and more cost-effective answers to major public health concerns.

Key Features

  • Authored by leading international researchers engaged in cutting-edge applications of computational methods for translating complex toxicological data sets into useful risk assessment information
  • Incorporates real-world examples of how computational toxicological methods have been applied to advance the science of risk assessment
  • Provides the framework necessary for new technologies and fosters common vocabularies and principles upon which the effects of new chemical entities should be compared


Toxicologists, pharmacologists, pharmaceutical scientists and biochemists in academic, regulatory and industry (pharmaceutical, chemical, environmental and biotechnology) settings.

Table of Contents



List of Contributors

Chapter 1. Introduction

Chapter 2. Quantitative Structure-Activity Relationship (QSAR) Models, Physiologically Based Pharmacokinetic (PBPK) Models, Biologically Based Dose Response (BBDR) and Toxicity Pathways: Computational Tools for Public Health


Application of Structure-Activity Relationship (SAR) and Quantitative Structure-Activity Relationship (QSAR)

Physiologically Based Pharmacokinetic (PBPK) Modeling Case Studies

VOC Models

Metals Models


Chapter 3. Multiple Chemical Exposures and Risk Assessment

Historical Perspective

Regulatory Perspective

Mixtures versus Components

Additivity Approaches

Future Directions


Chapter 4. Modeling of Sensitive Subpopulations and Interindividual Variability in Pharmacokinetics for Health Risk Assessments


Physiological Differences and PBPK Modeling of Sensitive Human Subpopulations

Animal PBPK Models for Evaluating Sensitive Subpopulations

Concluding Remarks



Chapter 5. Integrated Systems Biology Approaches to Predicting Drug-Induced Liver Toxicity: A Dynamic Systems Model of Rat Liver Homeostasis Combined with In Vitro Measurements to Predict In Vivo Toxicity


General Principles

Model Building

Energy Homeostasis

Glutathione Homeostasis

Fatty Acid Metabolism

Bile Salt Metabolism and Transport

Solving the Equation-Set

Model Validation and Predictions



Chapter 6. Computational Translation and Integration of Test Data to Meet Risk Assessment Goals


Computational Analysis and Translational Research

Toxicology-Based (Q)SARs



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© Academic Press 2013
Academic Press
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About the Editor

Bruce Fowler

Dr. Bruce A. Fowler Ph.D., A.T.S is currently a consultant and an Adjunct Professor at Emory University in Atlanta, Georgia, and a Presidents Professor of Biomedical Research at the University of Alaska- Fairbanks. He has previously held positions as a Senior Fellow/Expert Consultant at ICF International, Associate Director for Science in the Division of Toxicology and Environmental Medicine at ATSDR, Director of the System-wide Program in Toxicology at the University of Maryland and Senior Scientist at the NIEHS. He has been previously selected as a Fellow of the Japanese Society for the Promotion of Science (JSPS), Fulbright Scholar and Swedish Medical Research Council Visiting Professor at the Karolinska Institute in Stockholm Sweden. He has chaired and served on a number of national / international committees in the area of metal toxicology including those of the National Academies of Science, WHO, IARC, National Institutes of Health, and USEPA. Dr. Fowler is the author of over 260 research papers and book chapters dealing with molecular mechanisms of metal toxicity and molecular biomarkers for early detection of metal-induced cell injury. He has been the editor or co-editor of 7 books or monographs on metal toxicology, mechanisms of chemical – induced cell injury and computational toxicology. His current research is focused on computational toxicology and the application of molecular biomarkers for risk assessments of chemical mixtures involving metals, particularly in relation to binary semiconductor materials such as gallium arsenide, indium arsenide as well as lead, cadmium, and arsenic mixtures. He has received a number of awards for his research including a Society of Toxicology Colgate-Palmolive Visiting Professorship in In Vitro Toxicology to the University of Washington and CDC National Center for Environmental Health/ATSDR awards including the Honor Award for Excellence in Quantitative Sciences- Cadmium PbPK Modeling Group Award, NCEH/ATSDR Ho

Affiliations and Expertise

Ph.D., A.T.S., Private Consulting Toxicologist, Adjunct Professor, Emory University, Rollins School of Public Health, and Presidents Professor of Biomedical Research, University of Alaska - Fairbanks


"Computational Toxicology is big and it is clever!...The book is easy to read with a wealth of easy to follow figures and an abundance of references…it offers readers a good perspective of what is currently achievable with computational toxicology and what is on the horizon. This book certainly has a place in most libraries."--btsNews, June 2014
"This collection reviews the state of the science in computer models for assessing human risk from chemical exposure and identifies specific applications that have enhanced the response to a defined risk assessment challenge…Practical translation of computational methods for risk assessment, computational translation and integration of test data to meet risk assessment goals, and computational translation of data from nonmammalian species… are also discussed.", February 2014
"ICF International experts authored this essential reference on the translation of computational toxicology data into information that can be used for more informed risk-assessment decision making. The book provides an updated summary of the state-of-the-art science in the field of computational toxicology methods and offers examples of applications to risk assessment."--ICF International online, 2013
"This collection reviews the state of the science in computer models for assessing human risk from chemical exposure and identifies specific applications that have enhanced the response to a defined risk assessment challenge. The 11 contributions describe physiologically based pharmacokinetic…models for simulating dose metrics in sensitive subpopulations, a dynamic systems model of rat liver homeostasis, the quantitative structure-activity relationship… tool for simulating necessary endpoints, and omics biomarker discovery."--Reference & Research Book News, December 2013
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