Octanol/Water partition coefficient predictions by multiple linear regression analyses
The article Prediction of the 1-Octanol/H2O Partition Coefficient, Log P, by Ab Initio MO Calculations: Hydrogen-Bonding Effect of Organic Solutes on Log P (Analytical Sciences, September 2002, Vol. 18, 1015-1020), Chuman et al. predict log P values based on multiple regression analyses. The authors chose two types of parameters, the solvation energy difference between water and octanol, ΔΔE (ΔE(1-octanol) - ΔE(water)) and the solvent accessible surface area of each element.
The training set was broken up into three sub-sets, non-hydrogen donors (Class I, 74 molecules), hydrogen acceptors (Class II, 41 molecules), and hydrogen donors (Class III, 51 molecules). Out of the total 166 molecules, 149 .xyz files were available and used by COSMOfrag to predict the log P values.
A comparison of the results can be found here.
Study conducted by Antoine Hervier
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