Quantitative Structure-Activity Relationships for Pollution Prevention, Toxicity Screening, Risk Assessment, and Web Applications

by Walker, John D.

• ISBN13: 9781880611364
• ISBN10: 1880611368
• Format: Hardcover
• Copyright: 2003-11-01
• Publisher: S E T A C Foundation for

Table of Contents

List of Figures	p. xii
List of Tables	p. xiv
Acknowledgments	p. xv
About the Editor	p. xvii
Preface	p. xix
Introduction	p. 1
QSARs for New Practitioners	p. 3
Introduction	p. 3
Glossary	p. 5
Statistical Terms	p. 8
Developing and Validating QSARs	p. 9
QSAR domain	p. 9
Factors to Consider When Developing QSARs	p. 13
QSARs for Pollution Prevention
QSARs for Pollution Prevention: Current Practices	p. 21
QSARs as Pollution Prevention Tools in the Product Development Cycle	p. 29
The Product Development Cycle	p. 30
Health, Safety, and Environmental Support of the Product Development Process	p. 30
The Pollution Prevention Assessment Framework	p. 31
Case Studies	p. 34
Conclusions	p. 35
QSARs for Toxicity Screening
QSARs for Toxicity Screening: Current Practices	p. 39
Introduction	p. 39
Large Inventories of Existing Chemicals	p. 41
Organizations That Use SARs and QSARs to Screen Large Inventories of Chemicals	p. 43
Current and Emerging QSARs to Screen Chemicals for Toxicity Potential	p. 47
Conclusions	p. 54
Appendix A	p. 55
The OASIS Tools for Fuzzy Modeling of Chemical Structures: Applications for Toxicity Screening of the European Union and U.S. Environmental Protection Agency Inventories	p. 75
Dynamic Methods for Fuzzy Modeling of Chemical Structures and Associated Techniques for 3-D Structure Manipulation	p. 78
Applications for Toxicity Screening of the EU and USEPA Inventories	p. 85
Molecular Interaction Potentials for the Development of Structure-Activity Relationships	p. 93
Intermolecular Interactions	p. 95
Methods	p. 98
Results	p. 99
Discussion	p. 99
Comparison of the Use of Interaction Potentials for Drug Design and Predicting Risk from Environmental Agents	p. 103
Conclusions	p. 104
Multiple Binding Modes in Three-Dimensional QSARs	p. 107
Multiple Binding Modes: An Emerging Phenomenon	p. 108
Ligand-Receptor Equilibria for Multiple Binding Modes	p. 108
Optimization Procedure	p. 111
Applications of 3D-QSAR with Multiple Binding Modes	p. 112
Conclusions	p. 119
Quantitative Shape-Activity Relationships, Molecular Shape Analysis, Charge Cloud Holography, and Computational Microscopy	p. 123
Introductory Comments on Electron Densities	p. 124
Site-Dominance Index in Shape Similarity	p. 125
Theoretical Basis of Local Shape Analysis	p. 127
Implementation of the SDI Method Based on Additive Fuzzy Density Fragments and the Shape Group Methods	p. 130
Applications Involving PAH Molecules	p. 131
Discussion of the Interpretative Role of the SDI Combined with Visualization Methods of Computational Microscopy	p. 134
QSARs for Risk Assessment
QSARs for Risk Assessment: Current Practices	p. 139
QSARs in Risk Assessment: A European Perspective	p. 145
ECETOC Task Force Report	p. 146
QSARs Used in Risk Assessments	p. 147
Extrapolation	p. 147
Conclusions	p. 153
QSARs for World Wide Web Applications
QSARs for World Wide Web Applications: Current Practices	p. 159
Web-Based Program for Physicochemical Property Estimation	p. 165
PEP Overview	p. 167
General Programming Aspects	p. 168
Programming and Software Tools	p. 169
General Hardware and Software Requirements	p. 169
Operating the PEP Software System	p. 169
Chemical Property Database	p. 170
Entering Chemical Structure Information	p. 171
Choosing the Properties and Estimation Models	p. 175
Property Estimation Modules	p. 177
MCI-property Module	p. 177
TSA Module	p. 179
Property-Property Module	p. 180
UNIFAC Module	p. 180
Aqueous Diffusion Coefficient Estimator	p. 181
Henry's Law Constant Estimator	p. 181
Boiling Point Estimator	p. 182
Koc Estimator	p. 182
Estimation Results	p. 183
Summary and Conclusions	p. 184
Database of Disinfection Byproduct Properties and Related QSAR Information	p. 189
Methodology	p. 192
Functionality	p. 195
Conclusions	p. 197
QSARs on the World Wide Web: A Need for Quality Assurance to Prevent Misuse	p. 199
QSARs Past and Future
25 Years of Workshops and Publications Related to QSARs for Pollution Prevention, Toxicity Screening, Risk Assessment, and the World Wide Web	p. 205
QSARs for Pollution Prevention, Toxicity Screening, Risk Assessment, and the World Wide Web: Future Challenges	p. 231
Promoting Pollution Prevention	p. 232
Implementing Toxicity Screening	p. 232
Assessing Risks	p. 234
Evaluating World Wide Web Applications	p. 235
Other Challenges	p. 236
Abbreviations	p. 245
Index	p. 251
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