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Chemical toxicity prediction : category formation and read-across /
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...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Cambridge :
Royal Society of Chemistry,
[2013]
|
| Colección: | Issues in toxicology ;
Volume 17. |
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- 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.