Fundamental QSARs for Metal Ions: 1st Edition (Hardback) book cover

Fundamental QSARs for Metal Ions

1st Edition

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

CRC Press

302 pages | 74 B/W Illus.

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Hardback: 9781420084337
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

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