On October 25 and 26, 1984, the U.S. EPA sponsored a workshop to consider the potential applications of the techniques of computational biological chemistry to problems in environmental health. Eleven extramural scientists from the various related disciplines and a similar number of Agency personnel participated. Briefing materials describing some specific Agency problems in this area were sent to the extramural scientists before the meeting. The workshop's goal was the development of a research strategy for these potential applications. At this workshop, four classes of problems were identified and the recommendations of the panel for each class were drafted separately. The four classes were as follows: (1) methodology for handling diverse structures, (2) methodology for handling data sets with substantial structural similarities, (3) theoretical structure-activity studies using casually related molecular parameters, and (4) application possibilities for artificial intelligence decision aids in the existing Premanufacture Notification (PMN) review process. The final document was a product of the entire panel. All members agreed on the need for experimental toxicity data sets designed for structure-activity relationship studies. The report contains the recommendations of the panel. The briefing materials are contained in the appendices.

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