ABSTRACT
This chapter describes quantitative structure activity relationships (QSAR) and pharmacokinetic modeling. QSAR models, quantitative structure–property relationship models, and pharmacokinetic models are examples of computational toxicology methodologies. Computational methods for assessing toxicity or activity, using empirical data to develop models, have been used for many years. Pharmacokinetic/pharmacodynamic modeling is a mathematical technique to quantitatively describe the way in which the body handles a chemical and the effects of a chemical on the body. There are two major steps in constructing a QSAR model: describe the molecular structure and correlate molecular descriptors with observed biological activities. An internal method of validation is based on the same chemicals that were used for the QSAR model development. The development of a reliable and reproducible QSAR model depends on many factors, including the accuracy of the input data, the selection of appropriate descriptors and statistical tools, variable selection, and validation of the developed model.
