Estimating n-octanol/water partition coefficients from the autocorrelation method
Accessibility to accurate log P values is essential for the correct prediction of the pharmaceutical and ecotoxicological activity of chemicals. The experimental determination of this key physicochemical descriptor by the shake flask method or by means of chromatographic techniques is a relatively easy task but is time-consuming, expensive, and can pose technical problems. In the study reported here a log P model was derived from a stepwise regression analysis based on a training set of 800 organic molecules presenting highly diverse structures. Chemicals were described by means of the autocorrelation method using the structural fragmented values of Rekker. This approach was shown to be simpler and more efficient than the classical method of Rekker which generally requires the use of correction factors for calculating log P values.
Bibliographic Reference: Article: SAR and QSAR in Environmental Research, Vol. 3 (1995) No. 4, pp. 301-306
Availability: Available from Dr J Devillers, CTIS, 21 rue de la Bannière, 69003 Lyon (FR)
Record Number: 199610307 / Last updated on: 1996-03-29
Original language: en
Available languages: en