Predicting Chemical Toxicity and Fate
M. Cronin and D.J. Livingstone (Eds)
Contents List:
Section 1 Introduction
Chapter 1 Predicting Chemical Toxicity and Fate in Humans and the Environment - An Introduction
Section 2 Methodolgy
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
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 11 Prediction of Pharmacokinetic Parameters in Drug Design and Toxicology
Section 4 QSARs for Environmental Toxicity and Fate
Chapter 12 An Exercise in External Validation: The Benzene Response-Surface Model for Tetrahymena Toxicity
Chapter 13 Receptor-Mediated Toxicity: QSARs for Oestrogen Receptor Binding and Priority Setting of Potential Oestrogenic Endocrine Disruptors
Chapter 14 Prediction of Persistence
Chapter 15 QSAR Modelling of Bioaccumulation
Chapter 16 QSAR Modelling of Soil Sorption
Chapter 17 Application of Catabolic-Based Biosensors to Develop QSARs for Degradation
APPLICATION
Chapter 18 The Tiered Approach to Toxicity Assessment Based on the Integrated Use of Alternative (Non-Animal) Tests
Chapter 19 The Use of Quantitative Structure-Activity Relationships and Expert Systems to Predict Toxicity by Governmental Regulatory Agencies
Chapter 20 A Framework for Promoting the Acceptance and Regulatory Use of (Quantitative) Structure-Activity Relationships