(106a) Prescreening for Environmentally-Important Properties through Computational Chemistry

The ability to pre-screen for environmentally-important properties of candidate compounds and products, particularly before they are synthesized, can save significant laboratory time and expense. Although, R&D cost savings are important, the associated benefits of shortening time to market and minimizing environmental risk, offer the greatest potential for long-term profitability.

Many environmentally-important properties are closely related to physical and chemical properties that can be predicted from just molecular structure information using quantum chemistry calculations. The latest generation of computational tools now makes it relatively simple to pre-screen large libraries of hypothetical candidate compounds for environmentally-important properties, using a regular Windows-based computer.

The author will review various approaches to the prediction of environmentally-important properties with examples covering aquatic fate, persistence, atmospheric fate, atmospheric lifetimes of halocarbons, soil remediation rates, and the design of ionic liquids for greener processes, using readily available tools based on quantum chemistry, statistical thermodynamics and related methods.