Fundamental QSARs for Metal Ions (Hardback) book cover

Fundamental QSARs for Metal Ions

By John D. Walker, Michael C. Newman, Monica Enache

© 2013 – CRC Press

302 pages | 74 B/W Illus.

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pub: 2012-12-13
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Fundamental QSARs for Metal Ions describes the basic and essential applications of quantitative structure–activity relationships (QSARs) for regulatory or industrial scientists who need to predict metal ion bioactivity. It includes 194 QSARs that have been used to predict metal ion toxicity and 86 QSARs that have been used to predict metal ion bioconcentration, biosorption, and binding. It is an excellent sourcebook for academic, industrial, and government scientists and policy makers, and provides a wealth of information on the biological and chemical activities of metal ions as they impact health and the environment. Fundamental QSARs for Metal Ions was designed for regulatory and regulated organizations that need to use QSARs to predict metal ion bioactivity, as they now do for organic chemicals. It has the potential to eliminate resources to test the toxicity of metal ions or to promulgate regulations that require toxicity testing of metal ions because the book illustrates how to construct QSARs to predict metal ion toxicity. In addition, the book:

  • Provides a historical perspective and introduction to developing QSARs for metal ions
  • Explains the electronic structures and atomic parameters of metals essential to understanding differences in chemical properties that influence cation toxicity, bioconcentration, biosorption, and binding
  • Describes the chemical properties of metals that are used to develop QSARs for metal ions
  • Illustrates the descriptors needed to develop metal ion-ligand binding QSARs
  • Discusses 280 QSARs for metal ions
  • Explains the differences between QSARs for metal ions and Biotic Ligand Models
  • Lists the regulatory limits of metals and provides examples of regulatory applications
  • Illustrates how to construct QSARs for metal ions

Dr. John D. Walker is the winner of the 2013 SETAC Government Service Award.


"Fundamental QSARs for Metal Ions, by authors who have made substantial contributions in the field, is an advanced-level, comprehensive treatment of the subject. …Anyone wishing to undertake QSAR analysis would be well advised to consult Fundamental QSARs for Metal Ions. The references and the QSAR equations number in the hundreds with the latter incorporating dozens of different metal ions and their descriptors. …The slow progress regarding an understanding of metal-ion toxicity should not deter the use of QSAR analyses in the future. …So, let the QSAR studies continue with Fundamental QSARs for Metal Ions as the indispensable guide and reference work."

—Thomas B. Kinraide

"By reading this book, I received a healthy refresher on basic inorganic chemistry and became more familiar with how chemical structure can predict biological responses. …environmental chemists, toxicologists, or statisticians who work extensively with metal risk assessments or developing predictive models of metal toxicity will find this reference manual very handy for guiding their work."

—Travis S. Schmidt, PhD, in Integrated Environmental Assessment and Management

Table of Contents


The Concept of Structure-Activity Relationships (SARs)

Metals in the Molecular Environment

Metals in and Effect on Whole Organisms

Electronic Structure of Metals and Atomic Parameters

About QSAR and the Descriptors of Chemical Structure

General Properties of Metals

Characterization of Metals According to Their Electronic Configuration

Properties of Metals and Metal Ions Related to QSAR Studies

Properties of Metals and Metal Ions as Tools in Quantitative Structure-Activity Relationship (QSAR) Studies

Electrochemical Characteristics of Metals

Metal Ions in a Coordination Environment

Properties of Metal Ions Relevant to Ionic and Covalent Bonding Tendencies

Brønsted Acidity of Metal Ions

Solubility of Metal Compounds and Metal Ion Hydration

Descriptors for Organometallic Complexes


Methods and Computer Programs

Examples of Descriptors

Examples of Descriptors Calculation for Organometallic Complexes

Appendix A 4.1: List of PRECLAV Whole Molecule Descriptors

QSARs for Predicting Cation Toxicity, Bioconcentration, Biosorption, and Binding


Most Common Physicochemical Properties Used to Predict Cation Toxicity

Less Common Physicochemical Properties Used to Predict Cation Toxicity

Nonphysicochemical Properties Used to Predict Cation Toxicity

Physicochemical Properties Used to Predict Cation Binding

Physicochemical Properties Used to Predict Cation Bioconcentration

Physicochemical Properties Used to Predict Cation Biosorption

QSARs versus BLM



QSARs versus the BLM

Regulatory Limits and Applications

Regulatory Limits

Regulatory Applications

Future Considerations

Constructing QSARs for Metal Ions

Selection and Transformations of Explanatory Variables

Selection and Adjustment of Independent Variables

Quantitative Ion Characteristic-Activity Relationship (QICAR) Models

Appendix 8.1: SAS Bacterial Bioluminescence EC50 QICAR Data Set

Appendix 8.2: SAS Bacterial Bioluminescence Binary Metal Mixture Example

About the Authors

John D. Walker has fourty-four years of professional academic, industrial and government experience in environmental toxicology and chemistry. Since 1989 he has been Director of the Toxic Substances Control Act Interagency Testing Committee (ITC), The ITC is an independent advisory committee to the U.S. Environmental Protection Agency (U.S. EPA) Administrator with representatives from 14 U.S. Government organizations. The ITC’s statutory responsibility is to identify industrial chemicals that are likely to harm humans or the environment and recommend them for testing to develop data needed to assess their risks. Prior to being selected as the ITC’s Director John was a senior scientist with the U.S. EPA, a regulatory toxicologist with the U.S. Food and Drug Administration, an environmental scientist with Lockheed Martin and a Research Associate at the University of Maryland.

John received his bachelor’s degree in chemistry and biology magna cum laude from Kent State University where he was elected to Phi Beta Kappa. He studied microbiology at the University of Dayton where he was elected to Sigma Xi and studied aquatic toxicology at the Ohio State University’s Franz T. Stone Laboratory while earning his Ph.D. His M.P.H. is from the Johns Hopkins University School of Public Health.

John is a Charter Member of the Society of Environmental Toxicology and Chemistry (SETAC), an Emeritus Member of the American Society for Microbiology and the American Academy of Microbiology and a former Editor of SETAC’s International Journal, Environmental Toxicology and Chemistry. John co-authored the Laboratory Manual for Marine Microbiology and edited the book, QSARs for Pollution Prevention, Toxicity Screening, Risk Assessment and Web Applications. He has authored or co-authored 160 peer-reviewed publications and has written 140 abstracts of presentations for national and international professional society meetings. John was the first recipient of the American Fisheries Society/U.S. EPA Science Achievement Award in Biology/Ecology and has been awarded 5 U.S. EPA Bronze medals. He was awarded the U.S. EPA’s Unsung Hero

Award for his work with Special Olympics. John is married with four children and two grandchildren.

Michael C. Newman is currently the A. Marshall Acuff Jr. Professor of Marine Science at the College of William and Mary’s Virginia Institute of Marine Science, where he also served as Dean of Graduate Studies for the School of Marine Sciences from 1999 to 2002. Previously, he was a faculty member at the University of Georgia’s Savannah River Ecology Laboratory. His research interests include quantitative ecotoxicology, environmental statistics, risk assessment, population effects of contaminants, metal chemistry and effects, and bioaccumulation and biomagnifications modeling. In addition to more than 125 articles, he has authored five books and edited another six on these topics. The English edition and Mandarin and Turkish translations of Fundamentals of Ecotoxicology have been adopted widely as the textbook for introductory Ecotoxicology courses.

He has taught at universities throughout the world, including the College of William and Mary, University of CaliforniaSan Diego, University of Georgia, University of South Carolina, Jagiellonian University (Poland), University of Antwerp (Belgium), University of Hong Kong, University of Joensuu (Finland), University of KoblenzLandau (Germany), University of Technology, Sydney (Australia), Royal Holloway University of London (UK), Central China Normal University, and Xiamen University (China). He has served numerous international, national, and regional organizations, including the OECD, U.S. EPA Science Advisory Board, Hong Kong Areas of Excellence Committee, and the U.S. National Academy of Science NRC. In 2004, the Society of Environmental Toxicology and Chemistry awarded him its Founders Award, "the highest SETAC award, given to a person with an outstanding career who has made a clearly identifiable contribution in the environmental sciences."

Monica Enache has thirteen years of professional academic experience in Biology. Since 1999 she has been working at the Faculty of Biotechnology of the University of Agricultural Sciences and Veterinary Medicine of Bucharest, Romania. Prior to joining the faculty she has carried out her PhD degree in Liverpool John Moores University (UK), and received her Bachelor of Science degree from the Faculty of Biology of the University of Bucharest (Romania). She is currently a member of the National Society of Cell Biology in Romania, and has authored or co-authored then publications and fourteen abstracts for presentations at national or international scientific meetings.

Subject Categories

BISAC Subject Codes/Headings:
MEDICAL / Biochemistry
SCIENCE / Chemistry / General
SCIENCE / Chemistry / Inorganic