Estimatingn-Octanol/Water Partition Coefficients from the Autocorrelation Method
- 1 October 1995
- journal article
- research article
- Published by Taylor & Francis in SAR and QSAR in Environmental Research
- Vol. 3 (4) , 301-306
- https://doi.org/10.1080/10629369508050156
Abstract
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 fragmental values of Rekker. Our 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.Keywords
This publication has 4 references indexed in Scilit:
- Computer Automated log P Calculations Based on an Extended Group Contribution ApproachJournal of Chemical Information and Computer Sciences, 1994
- On the Reliability of Calculated Log P‐values: Rekker, Hansch/Leo and Suzuki ApproachQuantitative Structure-Activity Relationships, 1993
- The Measurement of Partition CoefficientsQuantitative Structure-Activity Relationships, 1988
- Estimation of octanol/water partition coefficients for organic pollutants using reverse-phase HPLCChemosphere, 1981