QSAR is used to link a given property of a chemical compound with some features related to its structure. The theoretical toxicological, chemical and information technology aspects will be treated considering the regulatory issues. Innovative hybrid systems will be described, for the toxicity prediction of pesticides and related compounds, directly useful for pesticide evaluation within the Dossier preparation for pesticide registration. Five endpoints will also be discussed, addressing issues as standardisation, verification, validation, accessibility, reproducibility.
The driving force for Quantitative Structure-Activity Relationship (QSAR) for Pesticide Regulatory Purposes is that all the issues of concern for end-users are analysed, discussed and solutions proposed further. An innovative feature is that, in order to offer powerful QSAR models, the book discusses and reports on integrated QSAR models, combined into a unique hybrid system.
2. Chapter 2. Databases for pesticide ecotoxicity
3. Chapter 3. Characterization of chemical structures
4. Chapter 4. Algorithms for (Q)SAR models building
5. Chapter 5. Hybrid systems
6. Chapter 6. Validation of the models
7. Chapter 7. Results of the modeling step
8. Chapter 8. The quality criteria of the DEMETRA models for regulatory purposes, specificity, general lessons and future perspectives
9. Chapter 9. Use of the DEMETRA models