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Pure Appl. Chem., 2011, Vol. 83, No. 7, pp. 1361-1378

Published online 2011-06-10

A database tool for process chemists and chemical engineers to gauge the material and synthetic efficiencies of synthesis plans to industrially important targets

John Andraos

CareerChem, 504-1129 Don Mills Road, Don Mills, ON M3B 2W4, Canada

Abstract: After 20 years of green chemistry research, a complete algorithm for the determination of material and synthetic strategy efficiencies for synthesis plans to any chemical target has been achieved. This paper presents the first announcement of a comprehensive database consisting of green metrics calculations for 1060 plans to 220 targets of interest to the chemical industry in the following categories: commodity industrial chemicals, pharmaceuticals, agrichemicals, dyestuffs and colorants, natural products, flavorings, fragrances, and sweeteners, and molecules of theoretical interest. Data mining of the original literature covered the period 1828–2010. A summary of trends in achieving green chemistry strategies is presented, including an unbiased method of ranking plans using a suite of parameters, ring construction strategies, and implications on the development of new kinds of smart structure search databases. The take-home message is that targeted optimization is a multivariable problem that requires synergistic maximization and minimization of key variables. Problems in the reporting of chemical syntheses in scientific journals and patents are discussed as well as setting guidelines for their standardization and normalization. The merits of spreadsheet tools are presented from decision making in route selection all the way to fast and accurate proofreading of the final plan chosen.