In silico toxicology : principles and applications
M Cronin, Judith Clare Madden · 2010
Introduction Section 1: Compiling the Model Sources of Toxicity Data for In Silico Toxicology Calculation of Physico-Chemical Properties Calculation of Theoretical 2-D Descriptors Calculation of Molecular Orbital Descriptors QSAR Methods: Receptor Modelling in Toxicology Evaluating Data Quality Section 2: Data Integration, Analysis and Utilisation QSAR Methods: Statistical Methodologies Characterisation, Evaluation and Possible Validation of a QSAR Applicability Domain Mechanisms of Toxic Action in In Silico Toxicology Formation of Categories Read-Across Endpoint-Based Extrapolation Role of Exposure in Modelling Expert Systems Tools for Category Formation and Read-Across Section 3: Application of In Silico Toxicology to Risk Assessment Weight of Evidence in Toxicity Prediction Integrated Testing Strategies Case Study: Predicting Environmental Toxicity Case Study: Predicting Human Health In Silico Toxicology in Risk Assessment