part SECTION 1 Introduction -- chapter 1 Predicting Chemical Toxicity and Fate in Humans and the Environment An Introduction -- part SECTION 2 Methodology -- chapter 2 Toxicity Data Sources -- chapter 3 Calculation of Physicochemical Properties -- chapter 4 Good Practice in Physicochemical Property Prediction -- chapter 5 Whole Molecule and Atom-Based Topological Descriptors -- chapter 6 Quantum Chemical Descriptors in Structure-Activity Relationships Calculation, Interpretation, and Comparison of Methods -- chapter 7 Building QSAR Models: A Practical Guide -- part SECTION 3 QSARs for Human Health Endpoints -- chapter 8 Prediction of Human Health Endpoints: Mutagenicity and Carcinogenicity -- chapter 9 The Use of Expert Systems for Toxicity Prediction: Illustrated with Reference to the DEREK Program -- chapter 10 Computer-Based Methods for the Prediction of Chemical Metabolism and Biotransformation within Biological Organisms -- chapter O NH CH NNONOO -- chapter 11 Prediction of Pharmacokinetic Parameters in Drug Design and Toxicology -- part SECTION 4 QSARs for Environmental Toxicity and Fate -- chapter 12 Development and Evaluation of QSARs for Ecotoxic Endpoints: The Benzene Response-Surface Model for Tetrahymena Toxicity -- chapter 13 Receptor-Mediated Toxicity: QSARs for Estrogen Receptor Binding and Priority Setting of Potential Estrogenic Endocrine Disruptors -- chapter 14 Prediction of Persistence -- chapter 15 QSAR Modeling of Bioaccumulation -- chapter 16 QSAR Modeling of Soil Sorption -- chapter 17 Application of Catabolic-Based Biosensors to Develop QSARs for Degradation -- part SECTION 5 Application -- chapter 18 The Tiered Approach to Toxicity Assessment Based on the Integrated Use of Alternative (Non-Animal) Tests -- chapter 19 The Use by Governmental Regulatory Agencies of Quantitative Structure-Activity Relationships and Expert Systems to Predict Toxicity -- chapter 20 A Framework for Promoting the Acceptance and Regulatory Use of (Quantitative) Structure-Activity Relationships.