Title Chemical toxicity prediction : category formation and read-across / Mark Cronin [and others]

Published Cambridge : Royal Society of Chemistry, [2013] ©2013

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Description 1 online resource (xiv, 191 pages) : illustrations Series Issues in toxicology ; Volume 17 Issues in toxicology ; Volume 17. Contents Machine generated contents note: ch. 1 An Introduction to Chemical Grouping, Categories and Read-Across to Predict Toxicity / M.T.D. Cronin -- 1.1. Introduction -- Ensuring the Safety of Exposure to Chemicals -- 1.1.1. In Silico Predictions of Toxicity -- Grouping, Category Formation and Read-Across -- 1.1.2. In Silico Predictions of Toxicity -- (Quantitative) Structure-Activity Relationships ((Q)SARs) -- 1.2. Purpose of Category Formation and Read-Across -- 1.3. History: From Structure-Activity to Grouping -- 1.4. The Process of Category Formation and Read-Across -- 1.4.1. Step 1 -- Identification of the "Target" Chemical -- 1.4.1.1. Identification of the Effect and/or Endpoint to Predict -- 1.4.2. Step 2 -- Identification of Similar Chemicals to the Target -- 1.4.3. Step 3 -- Obtaining Toxicity Data for the Grouping or Category -- 1.4.4. Step 4 -- Definition of the Category -- 1.4.5. Step 5 -- Prediction of Toxicity by Read-Across -- 1.4.6. Step 6 -- Documentation of the Prediction Contents note continued: 1.4.6.1. Accepting or Rejecting the Prediction -- 1.4.7. Applying the Flow Chart Depicted in Figure 1.3 -- 1.5. Advantages and Disadvantages of Category Formation and Read-Across -- 1.6. Uses of Read-Across and Category Formation -- Current Literature -- 1.7. Key Literature and Guidance for the Regulatory Use of Read-Across -- 1.8. Aims of this Volume -- 1.9. Conclusions -- Acknowledgement -- References -- ch. 2 Approaches for Grouping Chemicals into Categories / D.W. Roberts -- 2.1. Introduction -- 2.2. Methods of Defining Chemical Similarity Useful in Category Formation -- 2.3. Analogue Based Category -- 2.4.Common Mechanism of Action -- 2.4.1. Structural Alerts for Developing Categories for Endpoints in Which Covalent Bond Formation is the Molecular Initiating Event -- 2.4.2. Structural Alerts for Developing Categories for Endpoints in Which a Non-Covalent Interaction is the Molecular Initiating Event -- 2.5. Chemoinformatics Contents note continued: 2.6. The Use of Experimental Data to Support the Development of Profilers for Chemical Category Formation -- 2.7. Adverse Outcome Pathways -- 2.8. Conclusions -- Acknowledgements -- References -- ch. 3 Informing Chemical Categories through the Development of Adverse Outcome Pathways / T.W. Schultz -- 3.1. Introduction -- 3.2. The Structure of the AOP -- 3.2.1. Development of the AOP -- 3.2.1.1. Identification of the Adverse Effect -- 3.2.1.2. Definition of the Molecular Initiating Event (MIE) -- 3.2.1.3. Recognition of Key Events Leading to the Adverse Effect -- 3.2.2. The Assessment of the AOP -- 3.3. Harmonised Reporting and Recording of an AOP -- 3.4. Use and Benefits of an AOP -- 3.4.1. Developing Chemical Categories Supported by an AOP -- 3.4.2. General Applications of AOP for Regulatory Purposes -- 3.5.A Case Study: Developing a Chemical Category for Short-Chained Carboxylic Acids Linked to Developmental Toxicity -- 3.5.1. Overview of Developmental Toxicity Contents note continued: 3.5.2. Valproic and Other Short-Chained Carboxylic Acids as Developmental Toxicants -- 3.5.3. AOP for Short-Chained Carboxylic Acids as Developmental Toxicants to Organisms in Aquatic Environments -- 3.5.4.A Case Study Using Carboxylic Acid Chemical Categories to Evaluate Developmental Hazard to Species in Aquatic Environments -- 3.6. Conclusions -- Acknowledgements -- References -- ch. 4 Tools for Grouping Chemicals and Forming Categories / J.C. Madden -- 4.1. Introduction -- 4.2. Reasons for Grouping Compounds -- 4.3. The OECD QSAR Toolbox -- 4.3.1. The Workflow of the Toolbox -- 4.4. The Hazard Evaluation Support System (HESS) -- 4.5. Toxmatch -- 4.6. Toxtree -- 4.7. AMBIT -- 4.8. Leadscope -- 4.9. Vitic Nexus -- 4.10. ChemSpider -- 4.11. ChemIDPlus (Advanced) -- 4.12. Analog Identification Methodology (AIM) -- 4.13. Use of Computational Workflows in Read-Across -- 4.14. Conclusions -- Acknowledgements -- References Contents note continued: ch. 5 Sources of Chemical Information, Toxicity Data and Assessment of Their Quality / J.C. Madden -- 5.1. Introduction -- 5.2. Data Useful for Category Formation and Read-Across -- 5.3. Sources of Data -- 5.3.1. In-house Data Sources -- 5.3.2. Public Data Sources -- 5.4. Strategies for Data Collection -- 5.5. Data Quality Assessment -- 5.5.1. Accurate Identification and Representation of Chemical Structure -- 5.5.2. Quality Assessment of Computationally-Derived Chemical Descriptors -- 5.5.3. Quality Assessment of Experimentally Derived Data -- 5.5.4. Guidance and Tools for Data Quality Assessment -- 5.5.5. Alternative Assessment Schemes -- 5.5.6. Problems with Assessment -- 5.6. Conclusions -- Acknowledgements -- References -- ch. 6 Category Formation Case Studies / M.T.D. Cronin -- 6.1. Introduction -- 6.2. Mechanism-based Case Studies -- 6.2.1. Case Study One: Category Formation for Ames Mutagenicity Contents note continued: 6.2.2. Case Study Two: Category Formation for Skin Sensitisation -- 6.2.3. Case Study Three: Category Formation for Aquatic Toxicity -- 6.2.4. Case Study Four: Category Formation for Oestrogen Receptor Binding -- 6.2.5. Case Study Five: Category Formation for Repeated Dose Toxicity -- 6.3. Similarity-based Case Studies -- 6.3.1. Case Study Six: Category Formation for Teratogenicity -- 6.4. Conclusions -- Acknowledgements -- References -- ch. 7 Evaluation of Categories and Read-Across for Toxicity Prediction Allowing for Regulatory Acceptance / M.T.D. Cronin -- 7.1. Introduction -- 7.2. Assigning Confidence to the Robustness of a Category -- 7.3. Assigning Confidence to the Read-Across Prediction -- 7.3.1. Weight of Evidence to Support a Prediction -- 7.4. Reporting of Predictions -- 7.4.1. Tools for Category Description and Prediction -- 7.5. Regulatory Use of Predictions -- 7.6. Training and Education -- 7.7. Conclusions -- Acknowledgement -- References Contents note continued: 8.3.7. Data Quality Assessment -- 8.3.8. Confidence in Predictions -- 8.3.9. Acceptance of Predictions for Regulatory Purposes -- 8.3.10. Education and Training -- 8.4. Conclusions Summary The aim of this book is to provide the scientific background to using the formation of chemical categories, or groups, of molecules to allow for read-across i.e. the prediction of toxicity from chemical structure. It covers the scientific basis for this approach to toxicity prediction including the methods to group compounds (structural analogues and / or similarity, mechanism of action) and the tools to achieve this. The approaches to perform read-across within a chemical category are also described. The book will provide concise practical guidance for those wishing to apply these methods (in risk / hazard assessment) and will be illustrated with case studies. This is the first book that addresses the concept of category formation and read-across for toxicity prediction specifically. This topic has really taken off in the past few years due to concerns over dealing with the REACH legislation and also due to the availability of the OECD (Q)SAR Toolbox. Much (lengthy and complex) guidance is available on category formation e.g. from the OECD and, to a lesser extent, the European Chemicals Agency but there is no one single source of information that covers all techniques in a concise user-friendly format Bibliography Includes bibliographical references and index Notes English Print version record Subject Toxicology. Risk management. Risk. Pharmacology. Social sciences. Mathematical models. Probabilities. Organization. Medical personnel. Life sciences. Public health. Statistics. Physical sciences. Health services administration. Medical care. Risk assessment. Structure-activity relationships (Biochemistry) Chemical models. Forecasting. Risk Management Risk Pharmacology Investigative Techniques Social Sciences Pharmacological Phenomena Models, Theoretical Biochemical Phenomena Epidemiologic Measurements Probability Anthropology, Education, Sociology and Social Phenomena Organization and Administration Physiological Phenomena Health Occupations Analytical, Diagnostic and Therapeutic Techniques and Equipment Biological Science Disciplines Chemical Phenomena Public Health Statistics as Topic Natural Science Disciplines Disciplines and Occupations Phenomena and Processes Health Services Administration Environment and Public Health Delivery of Health Care Epidemiologic Methods Health Care Evaluation Mechanisms Quality of Health Care Health Care Quality, Access, and Evaluation Risk Assessment Structure-Activity Relationship Toxicology Models, Chemical Toxicity Tests Forecasting Patient Care toxicology. risk management. pharmacology. social sciences. mathematical models. probability. biological sciences. public health. physical sciences. risk assessment. statistics. Chemistry. MEDICAL -- Pharmacology. Structure-activity relationships (Biochemistry) Statistics Social sciences Risk management Risk assessment Risk Public health Probabilities Physical sciences Pharmacology Organization Medical personnel Medical care Mathematical models Life sciences Health services administration Forecasting Chemical models Toxicology Form Electronic book Author Cronin, Mark T. D., author ISBN 9781849734400 1849734402 9781680158144 1680158147

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