SCIGRESS - Case Studies - Environmental Remediation
Oregon Graduate Institute
Calculations done using CAChe
The ability to predict environmental remediation rates of potential new agrochemicals, provides for the possibility to screen against potentially untreatable pollutants before they are even synthesized. Paul Tratnyek and coworkers at Oregon Graduate Institute have developed a quantitative structure-property relationship (QSPR) with the Scigress Explorer (CAChe) that has been shown to predict decomposition rates of organochlorine compounds by metallic iron turnings, with useful accuracy. The energy of the lowest unoccupied molecular orbital (ELUMO) calculated by MOPAC, was shown to correlate inversely with the rate constant (LogK) for the compound's dehalogenation with a correlation coefficient, r2 = 0.85. Now, a few seconds calculation can save the need for days of synthesis and experimental testing.
Correlation Analysis of Rate Constants for Dechlorination by Zero-Valent Iron, Environmental Science and Technology, 1998, 32, 3026-3033; M.Scherer, B.Balko, D.Gallagher, P.Tratnyek