| Abstract
| - A procedure that makes it possible to generate a coherent model for prediction of the octanol−water partitioncoefficient within the molecular connectivity formalism was put forward. The method is based on theoptimization of weights for corresponding skeletal atoms and is similar to the method for calculation of avariable connectivity index proposed by Randić. In contrast to Randić’s method, we incorporate in thealgorithm the possibility that the contribution of a term describing a carbon−heteroatom bond may be negative.When tested on a set of about 300 structurally diverse organic molecules, our procedure proved to be superiorto the standard valence connectivity method. External validation on a smaller set of compounds confirmedthe superiority of our procedure with respect to the standard one. Intramolecular interactions, which areoperative in more complex compounds, are treated in a similar fashion to that in the Hansch−Leo or Rekkermethods, by inclusion of empirical correction factors.
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