Use of computers in toxicology and chemical design

Experimental determination of the acute or chronic toxicity of chemicals has traditionally been carried out by treating animals with different doses of the compound and determining the effects. This procedure requires that a sample of the material be available. The testing is expensive, particularly if chronic toxicity is to be examined and as the testing is done in animals, the extrapolation of the results to humans is often of dubious reliability. For these reasons, efforts have been expended in recent years to develop computer programs which can predict toxicity from chemical composition. The accuracy of such predictions is improving steadily and currently they offer an alternative to traditional toxicological methods. Further, they can be used to predict the toxicities of chemicals which do not exist and thus can be used as a guide to ecologically sensitive chemical development.