• Provides an introduction to and overview of the development of computational models and QSARs

• Describes QSAR methods, including the sources of data, calculation of physicochemical, topological, and molecular orbital properties as well as the appropriate use of statistical techniques

• Illustrates how QSARs and computational methods may predict human health endpoints, including the development of models for mutagenicity and carcinogenicity in addition to pharmacokinetic and metabolic effects

• Details methods available to predict environmental toxicities, including acute toxicity, endocrine disruption, and the persistence and fate of chemicals

• Discusses various applications of QSARs to solve toxicological problems, including the replacement of animals in chemical testing, validation and usage by governmental and regulatory agencies, and successful approaches for predicting effects

Predicting Chemical Toxicity and Fate provides a comprehensive explanation of the state-of-the-art methods that are available to predict the effects of chemicals on humans and the environment. It describes the use of predictive methods to estimate the physiochemical properties, biological activities, and fate of chemicals. The methods described may be used to predict the properties of drugs before their development, and to predict the environmental effects of chemicals. These methods also reduce the cost of product development and the need for animal testing.

This book fills an obvious need by providing a comprehensive explanation of these prediction methods. It is a practical book that illustrates the use of these techniques in real life scenarios. This book will demystify QSARs for those students unsure of them, and professionals in environmental toxicology and chemistry will find this a useful reference in their everyday working lives.

Contents

1. Introduction
   • Predicting Chemical Toxicity and Fate in Humans and the Environment - An Introduction

2. Methodology
   • Toxicity Data Sources
   • Calculation of Physicochemical Properties
   • Good Practice in Physicochemical Property Prediction
   • Whole Molecule and Atom Based Topological Descriptors
   • Quantum Chemical Descriptors in Structure-Activity Relationships - Calculation, Interpretation and comparison of Methods
   • Building QSAR Models - A Practical Guide

3. QSARs for Human Health Endpoints
   • Prediction of Human Health Endpoints: Mutagenicity and Carcinogenicity
   • The Use of Expert Systems for Toxicity Prediction - Illustrated with Reference to the DEREK Program
   • Computer-Based Methods for the Prediction of Chemical Metabolism and Biotransformation within Biological Organisms
   • Prediction of Pharmacokinetic Parameters in Drug Design and Toxicology

4. QSARs for Environmental Toxicity and Fate
   • An Exercise in External Validation: The Benzene Response-Surface Model for Tetrahymena Toxicity
   • Receptor-Mediated Toxicity: QSARs for Oestrogen Receptor Binding and Priority Setting of Potential Oestrogenic Endocrine Disruptors
   • Prediction of Persistence
   • QSAR Modelling of Bioaccumulation
   • QSAR Modelling of Soil Sorption
   • Application of Catabolic-Based Biosensors to Develop QSARs for Degradation

5. Application
   • The Tiered Approach to Toxicity Assessment Based on the Integrated Use of Alternative (Non-Animal) Tests
   • The Use of Quantitative Structure-Activity Relationships and Expert Systems to Predict Toxicity by Governmental Regulatory Agencies
   • A Framework for Promoting the Acceptance and Regulatory Use of (Quantitative) Structure-Activity Relationships

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