Computational Toxicology

Computational Toxicology

Methods and Applications for Risk Assessment

1st Edition - June 4, 2013

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  • Editor: Bruce Fowler
  • eBook ISBN: 9780123965080

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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

  • Foreword


    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


Product details

  • No. of pages: 274
  • Language: English
  • Copyright: © Academic Press 2013
  • Published: June 4, 2013
  • Imprint: Academic Press
  • eBook ISBN: 9780123965080

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

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