QSARS BASED ON STATISTICAL DESIGN AND THEIR USE FOR IDENTIFYING CHEMICALS FOR FURTHER BIOLOGICAL TESTING

The paper provides an overview of how quantitative structure‐activity relationship (QSAR) studies may represent a tool for predictions of toxic/ecotoxic effects of chemicals and identification of potentially hazardous ones. The paper is divided into two parts: theory and application. In the first part, the issues discussed are: the philosophy of QSAR, the conditions that must be fulfilled for constructing sound models and a strategy to establish priorities for further toxicological testing. In the second part, illustrations are reported regarding how a number of environmentally significant chemicals is distributed into chemical classes that meet QSAR criteria for modeling and how QSAR studies are carried out. For this latter purpose, four classes of chemicals are considered and emphasis is placed on the selection of the training sets and the validation of the models. Copyright © 1990 SETAC