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Updated: Feb 26, 2026

A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy
Published on: January 30, 2019
A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted
Asrin Bahmani1, Saadi Saaidpour2, Amin Rostami1
1Department of Chemistry, Faculty of science, University of Kurdistan, Sanandaj, Iran.
Abstract:
In this paper, multiple linear regression (MLR) was used to build quantitative structure property relationship (QSPR) of n-octanol-water partition coefficient (logPo/w) of 195 substituted aromatic drugs. The molecular descriptors were calculated for each compound by the VLifeMDS. By applying genetic algorithm/multiple linear regressions (GA/MLR) the most relevant descriptors were selected to build a QSPR model. The robustness of the model was characterized by the statistical validation and applicability domain (AD). The prediction results from MLR are in good agreement with the experimental values. The R2 and Q2LOO for MLR are 0.9433, 0.9341. The AD of the model was analyzed based on the Williams plot. The effects of different selected descriptors are described.
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