We calculated with an inicial model for 42 compounds. The inicial model was obtained with three independent variables: the calculated partition coefficient for water-acetone, water-cyclohexane and acetone-cyclohexane.
The solvent choice were made considering three factors. The water is the standard natural solvent. The acetone was choosen because the polar carater. The cyclohexane is a typical apolar organic solvent.
The partial least square (PLS) multivariate analisys results q2 test for leave one out crossvalidation beter than (0.58) with F test for the model greater than (13.6). We are trainning a neural network for preddict the values [#!EurJMedChem1998-33-7-8-659!#]. The final model also contains steric and other quantum descriptors as independent variables.
Apoio: FAPESP