Comparison of Reliability of log P Values Calculated from a Group Contribution Approach and from the Autocorrelation Method
James Devillers, Daniel Domine · SAR and QSAR in environmental research · 1997
The values of log P (n-octanol/water partition coefficient) for 1449 chemicals were calculated from the fragmental/regression model of Klopman and co-workers (J. Chem. Inf. Comput. Sci. 1994, 34, 752-781) and from the autocorrelation/backpropagation neural network model implemented in AUTOLOGPTM (Version 4.0). Both models provided good simulation results but the superiority of the latter was demonstrated.