- 3:15 PM

A Review of Computational Methods for Predicting Environmental Transport and Fate

David A. Gallagher, CAChe Research, 13690 SW Otter Lane, Beaverton, OR 97008

The ability to predict the environmental transport and fate of candidate compounds and products, particularly before they are synthesized, can save significant laboratory time and expense, simply by eliminating those with potentially undesirable properties early in the development cycle. 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.

Transport and fate in the environment correlate closely with a compound's physical and chemical properties, and most properties can now be predicted from just molecular structure information alone using a variety of computational methods. The latest generation of computational tools makes it relatively simple to pre-screen large libraries of hypothetical candidate compounds for environmental transport and fate, even on a regular Windows-based computer.

The author will review various methods for the prediction of environmental transport and fate with examples covering aquatic fate, atmospheric fate, persistence, atmospheric lifetimes, and soil remediation rates. The approaches will be illustrated with both commercial and free tools, based on quantum chemistry, statistical thermodynamics, quantitative structure-property relationships (QSAR), and related methods.