Über die Autorinnen und Autoren

Mark Cronin is Professor of Predictive Toxicology at the Liverpool John Moores University. He has a BSc in Applied Biology and a PhD in Environmental QSAR and has co-edited 1 book and over 150 papers. He was the co-organiser of the 11th International Workshop on the Human Health and Environmental Sciences, Liverpool, May 2004 as well as a number of one day meetings at the Society of Chemical Industry, London. Judith Madden is a Senior Lecturer in Pharmaceutical and Chemical Sciences at the Liverpool John Moores University. She has a BSc in Chemistry and Pharmacology and a PhD in QSAR and Drug Design and over 25 publications to her name. She was the co-organiser of the 11th International Workshop on the Human Health and Environmental Sciences, Liverpool, May 2004 and the SETAC-UK Annual Meeting, Liverpool, September 2006.

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In silico methods to predict toxicity are becoming increasingly important, particularly in light of European legislation such as REACH and the Cosmetics Regulation. They are also being used extensively worldwide e.g. in the USA, Canada, Japan and Australia. The objective of In Silico Toxicology: Principles and Applications is to enable the reader to develop new, and use existing, in silico methods to predict the toxicity and fate of chemicals. It develops the theme in a logical sequence leading the user through the retrieval, and assessment of quality, of toxicological data and information; the calculation of descriptors and properties; the basis of statistical techniques for quantitative structure-activity relationships (QSARs); the interpretation and validation of models for regulatory use; the mechanistic basis to modelling; as well as chemical grouping approaches and application of the models for risk assessment. The book also addresses other aspects of in silico toxicology including how to predict both external and internal exposure and the role of in silico approaches in integrated testing strategies. The contributions from recognised leaders in each of these areas include evidence of the use and applicability of approaches using real world case studies concerning both environmental and human health effects. The book is relevant to toxicologists and modellers using in silico toxicological approaches to perform risk assessment for regulatory purposes and product development.

Aus dem Klappentext

In silico methods to predict toxicity are becoming increasingly important, particularly in light of European legislation such as REACH and the Cosmetics Regulation. They are also being used extensively worldwide e.g. in the USA, Canada, Japan and Australia. The objective of In Silico Toxicology: Principles and Applications is to enable the reader to develop new, and use existing, in silico methods to predict the toxicity and fate of chemicals. It develops the theme in a logical sequence leading the user through the retrieval, and assessment of quality, of toxicological data and information; the calculation of descriptors and properties; the basis of statistical techniques for quantitative structure-activity relationships (QSARs); the interpretation and validation of models for regulatory use; the mechanistic basis to modelling; as well as chemical grouping approaches and application of the models for risk assessment. The book also addresses other aspects of in silico toxicology including how to predict both external and internal exposure and the role of in silico approaches in integrated testing strategies. The contributions from recognised leaders in each of these areas include evidence of the use and applicability of approaches using real world case studies concerning both environmental and human health effects. The book is relevant to toxicologists and modellers using in silico toxicological approaches to perform risk assessment for regulatory purposes and product development.

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In Silico Toxicology

Principles and Applications

The Royal Society of Chemistry

Contents

Chapter 1 In Silico Toxicology — An Introduction M. T. D. Cronin and J. C. Madden, 1, 
Chapter 2 Introduction to QSAR and Other In Silico Methods to Predict Toxicity J. C. Madden, 11, 
Chapter 3 Finding the Data to Develop and Evaluate (Q)SARs and Populate Categories for Toxicity Prediction M. T. D. Cronin, 31, 
Chapter 4 Data Quality Assessment for In Silico Methods: A Survey of Approaches and Needs M. Nendza, T. Aldenberg, E. Benfenati, R. Benigni, M.T.D. Cronin, S. Escher, A. Fernandez, S. Gabbert, F. Giralt, M. Hewitt, M. Hrovat, S. Jeram, D. Kroese, J. C. Madden, I. Mangelsdorf, R. Rallo, A. Roncaglioni, E. Rorije, H. Segner, B. Simon-Hettich and T. Vermeire, 59, 
Chapter 5 Calculation of Physico-Chemical and Environmental Fate Properties T. H. Webb and L. A. Morlacci, 118, 
Chapter 6 Molecular Descriptors from Two-Dimensional Chemical Structure U. Maran, S. Sild, I. Tulp, K. Takkis and M. Moosus, 148, 
Chapter 7 The Use of Frontier Molecular Orbital Calculations in Predictive Reactive Toxicology S. J. Enoch, 193, 
Chapter 8 Three-Dimensional Molecular Modelling of Receptor-Based Mechanisms in Toxicology J. C. Madden and M. T. D. Cronin, 210, 
Chapter 9 Statistical Methods for Continuous Measured Endpoints in In Silico Toxicology P. H. Rowe, 228, 
Chapter 10 Statistical Methods for Categorised Endpoints in In Silico Toxicology P. H. Rowe, 252, 
Chapter 11 Characterisation, Evaluation and Possible Validation of In Silico Models for Toxicity: Determining if a Prediction is Valid M. T. D. Cronin, 275, 
Chapter 12 Developing the Applicability Domain of In Silico Models: Relevance, Importance and Methods M. Hewitt and C. M. Ellison, 301, 
Chapter 13 Mechanisms of Toxic Action in In Silico Toxicology D. W. Roberts, 334, 
Chapter 14 Adverse Outcome Pathways: A Way of Linking Chemical Structure to In Vivo Toxicological Hazards T. W. Schultz, 346, 
Chapter 15 An Introduction to Read-Across for the Prediction of the E.ects of Chemicals S. Dimitrov and O. Mekenyan, 372, 
Chapter 16 Tools for Category Formation and Read-Across: Overview of the OECD (Q)SAR Application Toolbox R. Diderich, 385, 
Chapter 17 Open Source Tools for Read-Across and Category Formation N. Jeliazkova, J. Jaworska and A. P. Worth, 408, 
Chapter 18 Biological Read-Across: Mechanistically-Based Species–Species and Endpoint–Endpoint Extrapolations M. T. D. Cronin, 446, 
Chapter 19 Expert Systems for Toxicity Prediction J. C. Dearden, 478, 
Chapter 20 Exposure Modelling for Risk Assessment J. Marquart, 508, 
Chapter 21 Toxicokinetic Considerations in Predicting Toxicity J. C. Madden, 531, 
Chapter 22 Multiple Test In Silico Weight-of-Evidence for Toxicological Endpoints T. Aldenberg and J. S. Jaworska, 558, 
Chapter 23 Integrated Testing Strategies and the Prediction of Toxic Hazard M. Balls, 584, 
Chapter 24 Using In Silico Toxicity Predictions: Case Studies for Skin Sensitisation M. T. D. Cronin and J. C. Madden, 606, 
Appendix 1, 624, 
Appendix 2, 645, 
Subject Index, 659,