Prediction of soil sorption coefficients with a conductor-like screening model for real solvents.
Using a general theory for partition coefficients based on a quantum chemically derived conductor-like screening model for real solvents sigma-moment descriptors, the logarithmic soil sorption coefficients log K(oc) of a database of 440 compounds has been successfully correlated, achieving a standard deviation (root-means-squared [RMS]) of 0.62 log-units on the training set and a predictive RMS of 0.72 log-units on a more demanding test set. The quality of this generally applicable predictive approach is almost the same as that of a regression of log K(oc) with experimental log K(ow) values, which are the best correlations currently available. The error of this new predictive method is only approximately 43% of the error of a recently published model using a different quantum chemically based approach.
Klamt
Andreas
A
COSMOlogic KG, Burscheider Strasse 515, 51381 Leverkusen, Germany. andreas.klamt@cosmologic.de
Eckert
Frank
F
Diedenhofen
Michael
M
D000327:Adsorption; D016208:Databases, Factual; D005544:Forecasting; D008956:Models, Chemical; D012989:Soil Pollutants / Q000032:analysis*; D012997:Solvents / Q000737:chemistry*
D012989:Soil Pollutants; D012997:Solvents