Prediction of environmental fate, remediation and toxicity by computer-aided chemistry


David A. Gallagher, CAChe Group, CAChe Group, Fujitsu America Inc, 15244 NW Greenbrier Parkway, Beaverton, OR 97006-5733
One of the goals of the environmental chemist is to be able to predict environmental fate and properties of compounds before they are synthesized or released. Traditional quantitative structure-activity relationships (QSPR) employing empirical data or topological indices are often insufficiently accurate or too limited in their range of applicable compound classes. However, the rapid development of Windows-based computer-aided chemistry tools has made new quantum chemistry descriptors, that can facilitate more accurate property predictions and expand the scope of QSPR, available to the environmental chemist. Quantum chemistry (QC) based descriptors do not rely on empirical data and, hence, can extend the application of QSPR methods to hypothetical compounds. Further, QC descriptors include additional 3D-structure and electronic information, not available from topological indices. This paper will illustrate the application of QC descriptors to QSPR methods to predict environmental fate, atmospheric lifetimes, remediation rates and carcinogenicity.