COMPUTATIONAL PREDICTIVE PROGRAMS (EXPERT-SYSTEMS) IN TOXICOLOGY

The increasing number of pollutants in the environment raises the prob lem of the toxicological risk evaluation of these chemicals. Several s o called expert systems (ES) have been claimed to be able to predict t oxicity of certain chemical structures. Different approaches are curre ntly used for these ES, based on explicit rules derived from the knowl edge of human experts that compiled lists of toxic moieties - for inst ance in the case of programs called HazardExpert and DEREK - or relyin g on statistical approaches, as in the CASE and TOPKAT programs. Here we describe and compare these and other intelligent computer programs because of their utility in obtaining at least a first rough indicatio n of the potential toxic activity of chemicals. (C) 1997 Elsevier Scie nce Ireland Ltd.