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A New Straightforward Method for Lipophilicity (logP) Measurement using 19F NMR Spectroscopy
Published on: January 30, 2019
[Research on quantitative structure-property relationships for n-octanol/water partition coefficients of phthalic
Xing-Xing Long1, Jun-Feng Niu, Shu-Qiong Shi
1The State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing 100875, China.
Abstract:
Quantum chemical parameters based on the PM3 method were calculated for phthalic acid esters (PAEs). Using partial least squares (PLS) algorithm, a quantitative structure-property relationships (QSAR) model for the n-octanol/water partition coefficients (K(ow)) of PAEs was developed. The result indicates that the model has a good stability and predicting ability. It can be concluded from this study that the main factors affecting IgK(ow) of PAEs are total energy (TE), relative molecular weight (M(r)), average molecular polarizability (alpha) and standard heat of formation (deltaH(f)). The IgK(ow) values increase with increasing M(r) and a values. In contrast, increasing TE and deltaH(f) values leads to the decrease of IgK(ow).
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