Quantitative structure—activity relationships (QSARs) are increasingly used to predict the harmful effects of chemicals to humans and the environment. The increased use of these methods in a variety of areas has resulted from a realizatoin that very few toxicological or fate data are available on the vast range of chemicals to which humans and the environment are exposed.

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

From the Preface: “...We are moving into a new era that is computationally rich and data poor. Modeling of toxicity is much easier than it was a decade ago because of increased computational power and greater availability of software to calculate descriptors of molecules (some of which is freely downloadable). However, we must never lose sight of the fact that good models require high quality input data, and preferably large amounts of it. Neither should we forget that predictive techniques are empirical models to be used; they should not be seen as an academic exercise. In commissioning this book we attempted to bring together a collection of chapters that would assist future modelers develop meaningful predictive techniques...”

Target Audience: Students and professionals in environmental toxicology and chemistry.

Table of Contents:

Introduction: Predicting Chemical Toxicity and Fate in Humans and the Environment

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

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

QSARs for Environmental Toxicity and Fate:

Development and Evaluation of QSARs for Ecotoxic Endpoints: The Benzene Response-Surface Model for Tetrahymena Toxicity

Receptor-Mediated Toxicity: QSARs for Estrogen Receptor Binding and Priority Setting of Potential Estrogenic Endocrine Disruptors

Prediction of Persistence

QSAR Modeling of Bioaccumulation

QSAR Modeling of Soil Sorption

Application of Catabolic-Based Biosensors to Develop QSARs for Degradation

Application:

The Tiered Approach to Toxicity Assessment Based on the Integrated Use of Alternative (Non-Animal) Tests

The Use by Governmental Regulatory Agencies of Quantitative Structure—Activity Relationships and Expert Systems to Predict Toxicity

A Framework for Promoting the Acceptance and Regulatory Use of (Quantitative) Structure—Activity Relationships

Index