Development of an expert system for establishment of threshold limit values of novel compounds

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We have been trying to construct an expert system which predicts hazard of novel compounds.1. A multi-purpose database of regulated compoundsWe collected data of 1749 compounds which are registered at ACGJH, GFD, NIOSH, IARC, JSOH.Terms of the database are JUPAC name, physical characteristics, hazard, LD50, effects on the environment, usage, amount of production.2. A database of metabolism.We made a database of ways of metabolism of major drugs and industrial compounds. It was made with the IUIPAC name for purpose of searching.3. A method to search known compounds which resemble novel one and to predict hazard.We made rules to find similar compounds using above two databases by the JUPAC name. It was easy to use and predict hazard for many non-specialists of chemistry.4. Hazard prediction using quantitative structure-activity relationships (QSAR).We tried to predict sensitization and LD50 by QSAR.Accuracy of prediction of sensitization was different between compounds groups (acryls, amins, isocyanates, epoxides). Prediction of LD50 of alcohols and aromatic hydrocarbons was fairly good.