Professor James B. Hendrickson is supported by a grant from the Theoretical and Computational Chemistry Program to continue in the development of his computer program SYNGEN, and to adapt it for the determination of environmentally benign synthetic routes to target molecules. The program SYNGEN assesses the target molecule in terms of its basic skeleton to determine all of the best ways to assemble the skeleton from available starting skeletons, and then it generates, systematically and rapidly the chemistry for all viable routes from a catalog of real available starting materials. The program will be adapted to generate only the most economical syntheses first, thus eliminating costly routes, and then the resulting solutions will be ordered to bring to the fore those utilizing a minimum of toxic or hazardous chemicals en route. This will be accomplished by establishing a quantitative standard for environmentally acceptable chemicals from the data available in databases and linking these directly into the route generation process. For the most part, industrial syntheses have been based on economic considerations with an emphasis on developing synthetic routes which employ inexpensive starting materials and efficient high-yield synthetic reactions. Until recently, the production of toxic or hazardous by-products has been a hidden cost in the synthetic industry. Now, since toxic or hazardous waste must be disposed of in an environmentally responsible manner, and since the cost of such waste disposal is high, this cost is no longer hidden and must be considered a parameter in the overall cost of production. Hendrickson has been working on a computer program, SYNGEN, for several years with the primary objective of developing economic synthetic routes for targeted organic compounds. With minor modifications, he will be able to incorporate toxicity information into his synthetic materials databases in such a manner as to give higher we ight to feasible synthetic routes which are environmentally benign.
