Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6306053 | Chemosphere | 2016 | 9 Pages |
Abstract
Predictions of solvent-water partition coefficients for ionic species using quantum-chemically estimated Abraham parameters (QCAPs) are shown to provide improved accuracy compared over both existing Absolv-estimated Abraham solute parameters (AAP) as well as direct a priori quantum chemical (QC) calculations for partitioning of anionic solutes in 4 organic solvent-water systems (RMSÂ =Â 0.740, 2.48 and 0.426 for the Absolv, QC and QCAP methods, respectively). For quaternary amine cations in the octanol-water system the RMS errors of the solvent-water partition coefficients were larger and similar between the two Abraham models (RMSEÂ =Â 0.997 and 1.16, for the AAP and QCAP methods, respectively). Both methods showed significant improvement over direct QC calculations (RMSEÂ =Â 2.82).
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Authors
Craig Warren Davis, Dominic M. Di Toro,