(463c) Computer-Aided Molecular Design Using the Signature Molecular Descriptor: Identification of Environmentally Friendly Solvents

Weis, D. C. - Presenter, Tennessee Technological University

Solvents play an important role in the production of everyday goods, and are commonly used as cleaning agents both in the home and industry. There is a growing demand to develop more environmentally friendly solvents to reduce costs and comply with regulation. Researchers at GlaxoSmithKline (GSK) have developed a solvent selection guide that ranks 47 frequently used solvents from 1 to 10 in the following areas: environmental waste, environmental impact, health, safety, and life cycle assessment.[1] In this work, we apply a computer-aided molecular design method known as inverse design [2] to identify additional potentially green solvents outside of GSK's list. Applying this approach is much quicker, less expensive and allows for a more comprehensive search for the most suitable candidates than working with experimental data alone. In this work, we present examples of solvents we have designed using our technique which are predicted to have optimal properties (environmental waste, environmental impact, health, safety, and life cycle assessment). The solvents span the classes from the original 47 in the GSK solvent selection guide and include several which are hybrids that cross-cut amongst classes. Note that the utility of the inverse design technique is demonstrated by rediscovering ethyl lactate, which was accomplished by combining unique aspects from different solvent classes. Ethyl lactate is a known environmentally friendly solvent, but the lactate class was not present in GSK's solvent selection guide.

1. C. Jiménez-González, A. D. Curzons, D. J. C. Constable and V. L. Cunningham, Clean Techn. Environ. Policy, 2005, 7, 42-50.

2. D. P. Visco, Jr., R. S. Pophale, M. D. Rintoul and J. L. Faulon, J. Mol. Graph. Model., 2002, 20, 429-438.