Fundamental QSARs for Metal Ions  book cover
1st Edition

Fundamental QSARs for Metal Ions

ISBN 9780367380526
Published September 23, 2019 by CRC Press
302 Pages

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Book Description

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.

Table of Contents

Introduction. Electronic Structure of Metals and Atomic Parameters. Properties of Metals and Metal Ions Related to QSAR Studies. Descriptors for Organometallic Complexes. QSARs for Predicting Cation Toxicity, Bioconcentration, Biosorption, and Binding. QSARs versus BLM. Regulatory Limits and Applications. Constructing QSARs for Metal Ions.

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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.