COVID-19 Update: We are currently shipping orders daily. However, due to transit disruptions in some geographies, deliveries may be delayed. To provide all customers with timely access to content, we are offering 50% off Science and Technology Print & eBook bundle options. Terms & conditions.
Computational Toxicology - 1st Edition - ISBN: 9780123964618, 9780123965080

Computational Toxicology

1st Edition

Methods and Applications for Risk Assessment

Editor: Bruce Fowler
Hardcover ISBN: 9780123964618
eBook ISBN: 9780123965080
Imprint: Academic Press
Published Date: 4th June 2013
Page Count: 274
Sales tax will be calculated at check-out Price includes VAT/GST
Price includes VAT/GST

Institutional Subscription

Secure Checkout

Personal information is secured with SSL technology.

Free Shipping

Free global shipping
No minimum order.


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


Data Mining for Computational Translation and Integration of Test Data

High-Throughput Screening for Signal Detection in Risk Assessment

Integrating Computational Tools with Test Data for Risk Assessment



Chapter 7. Computational Translation of Nonmammalian Species Data to Mammalian Species to Meet REACH and Next Generation Risk Assessment Needs

A Changing Regulatory Environment

Nonmammalian Species Can Help to Reduce, Refine, and Replace Mammalian Animal Testing

Pathway-Based Hazard and Risk Assessment

Translating Effects on Nonmammalian Species to Mammalian Species

Translating Molecular Initiating Events: Gene/Protein Annotation and Mammalian Ortholog Identification

Annotation of Large Gene Sets

Pathway-Level Comparison/Translation

Pathway-Based Extrapolation to Mammals in Determining Chemical Mode of Action

Pathway-Based Dose-Response Relationships

Network Inference and Mapping

Cross-Species Analysis Using Networks

Translating Effects through Computational Modeling at the Systems Level

Future Efforts in Use of High-Throughput Screening and “Omics” Technology and Computational Tools in Translation of Nonmammalian Species to Mammalian Species to Meet REACH and Next Generation Risk Assessment Needs


Chapter 8. Interpretation of Human Biological Monitoring Data Using a Newly Developed Generic Physiological-Based Toxicokinetic Model: Examples of Simulations with Carbofuran and Methyl Ethyl Ketone


The Generic PBTK Model IndusChemFate



Supplementary Information


Chapter 9. Uses of Publicly Available Data in Risk Assessment


Publicly Available Data Sets with Uses in Risk Assessment

Comparison of the NHANES IV and ToxCast™ Data Sets

Methods for Compiling Data from Multiple Sources for Risk Assessment

Designing Publicly Available Toxicological Data Sets

Analogies to the Human Genome Project in Computational Toxicology

Chemical Domain and Limitations to Data Analysis of Traditional and Computational Toxicology Data

Data Semantics and Limitations to Relating HTS Data to In Vivo Effects



Chapter 10. Computational Toxicology Experience and Applications for Risk Assessment in the Pharmaceutical Industry


Two Main Considerations



Chapter 11. Omics Biomarkers in Risk Assessment: A Bioinformatics Perspective

Abbreviations and Glossaries



Bioinformatics Approaches: Challenges and Solutions in Omics Biomarker Discovery

Decision Forest for Omics Biomarkers




Chapter 12. Translation of Computational Model Results for Risk Decisions

Origins and Nature of the Computational Toxicology Applications in Risk Assessment

Drivers for the Application of Computational Toxicology to Risk Assessment

Translational Research

Computational Toxicology Applications in Risk- and Hazard-Based Screening

Current Status of Computational Toxicology in Quantitative Risk Assessment



Chapter 13. Future Directions for Computational Toxicology for Risk Assessment

Needed Essential Elements

Specific Elements in Computational Toxicology Needed for the Field to Move Forward



No. of pages:
© Academic Press 2013
4th June 2013
Academic Press
Hardcover ISBN:
eBook ISBN:

About the Editor

Bruce Fowler

Bruce Fowler

Dr. Fowler began his scientific career at the National Institute of Environmental Health Sciences prior to becoming Director of the University of Maryland System-wide Program in Toxicology and Professor at the University of Maryland School of Medicine. He then served as Associate Director for Science in the Division of Toxicology and Environmental Medicine at Agency for Toxic Substances and Disease Registry (ATSDR). He is currently a private consultant and Co-owner of Toxicology Risk Assessment Consulting Services (TRACS), LLC. In addition, Dr. Fowler serves as an Adjunct Professor, Emory University Rollins School of Public Health and Presidents Professor of Biomedical Sciences, Center for Alaska Native Health Research (CANHR) at the University of Alaska- Fairbanks. Dr. Fowler, is an internationally recognized expert on the toxicology of metals and has served on a number of State, National and International Committees in his areas of expertise. These include the Maryland Governor’s Council on Toxic Substances (Chair), various National Academy of Sciences / National Research Council Committees, including the 1993 landmark NAS/NRC Report on “Measuring Lead Exposure in Infants Children and Other Sensitive Populations” for which he served as the Committee Chair. He has also served on a number of review committees of the National Institutes of Health, the USEPA Science Advisory Board and the Fulbright Scholarship review committee for Scandinavia (Chair, 2000-2001). In 2016, he became an Inaugural Member of the Fulbright 1946 Society and in 2018 became a member of the Fulbright Association Board of Directors. He has also served as a temporary advisor to the World Health Organization (WHO) and on working groups of the International Agency for Research Against Cancer (IARC) for a number of toxicology and risk assessment issues. He is presently appointed as a member of the Joint FAO/WHO Expert Committee on Food Additives (JECFA) for the period 2016-2020. Dr. Fowler has been honored as a Fellow of the Japanese Society for the Promotion of Science (JSPS), a Fulbright Scholar and Swedish Medical Research Council Visiting Professor at the Karolinska Institute, Stockholm, Sweden and elected as a Fellow of the Academy of Toxicological Sciences. His more recent awards include a CDC/ATSDR, Honor Award for Excellence in Leadership Award 2010, The US Pharmacopea (USP) Toxicology Committee 2010-2015 and the USP Elemental Impurities Panel which received the 2014 U.S. Pharmacopea Award for an Innovative Response to Public Health Challenges (Group Award). He is currently appointed to the USP Nanotechnology Subcommittee 2015-. Dr. Fowler was previously elected to the Council of the Society of Toxicology (2005-2007), the Board of Directors of the Academy of Toxicological Sciences (2006-2009), and more recently, to the Council of the Society for Risk Analysis (2014-2017). He is the Federal Legislative and National Active and Retired Federal Employees Association and (NARFE)-PAC Chair for the Rockville Maryland Chapter of NARFE and is currently Chair of the Federal Legislative Committee for the Maryland NARFE Federation. Dr. Fowler is the Past- President of the Rotary Club of North Bethesda, Maryland (2016-2017) and was selected as Rotarian of the Year in 2015 for his work in developing a taxi-based program to help persons with disabilities gain independence via reliable transportation to work. Dr. Fowler is the author of over 260 research papers and book chapters dealing with molecular mechanisms of metal toxicity, molecular biomarkers for early detection of metal-induced cell injury and application of computational toxicology for risk assessment. He has been the editor, co-editor or author of 10 books or monographs on metal toxicology and mechanisms of chemical – induced cell injury, molecular biomarkers and risk assessment and computational toxicology. Dr. Fowler is currently focused on the global problem of electronic waste (e-waste) in developing countries. He serves on the editorial boards of a number of scientific journals in toxicology and is an Associate Editor of the journal Toxicology and Applied Pharmacology and a past Associate Editor of Environmental Health Perspectives (2007-2016).

Affiliations and Expertise

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
“The new book on Computational Toxicology edited by Dr. Bruce Fowler is a timely publication.  It presents, in a well-organized and concise manner, a collection of excellent chapters on the methods and practical applications of computational toxicology. This is a very useful reference volume, but can be read cover-to-cover by those of us who want a general and current understanding of computational toxicology.”--James C. Lamb, IV, Ph.D, DABT, ATS
Principal Scientists and Center Director Center for Toxicology and Mechanistic Biology Exponent

Ratings and Reviews