PREDICTION OF THE METABOLISM AND TOXICOLOGICAL PROFILES OF GASOLINE OXYGENATES

Methyl tert-butyl ether (MTBE), ethyl tert-butyl ether (ETBE), tert-am yl methyl ether (TAME), and diisopropyl ether (DIPE) were evaluated wi th CASE/MULTICASE structure relational models in order to determine th eir potential to pose human health risks. None of the parent ethers we re predicted to be sensory irritants, eye irritants, contact sensitize rs, mutagens, developmental toxicants, or carcinogens. The putative me tabolites of ETBE were generated by META, an expert system, and evalua ted for their potential to contribute to toxicity. Several of the meta bolites were predicted by CASE/MULTICASE to be sensory irritants, cont act sensitizers, mutagens, developmental toxicants, and carcinogens. A preliminary examination of the putative metabolites of TAME and DIPE revealed the presence of epoxides, a class of chemicals associated wit h developmental toxicity, carcinogenicity, and dermal contact sensitiv ity.