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Updated: Aug 18, 2026

A New Straightforward Method for Lipophilicity (logP) Measurement using 19F NMR Spectroscopy
Published on: January 30, 2019
Prediction of octanol--air partition coefficients of semivolatile organic compounds based on molecular connectivity
Hongxia Zhao1, Qing Zhang, Jiping Chen
1Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116011, People's Republic of China.
Abstract:
A new method has been developed to describe the quantitative relationship between the octanol-air partition coefficients and molecular connectivity indexes of semivolatile organic compounds such as polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs), polychlorinated naphthalenes (PCNs), polycyclic aromatic hydrocarbons (PAHs), chlorobenzenes (CBs), polybrominated diphenyl ethers (PBDEs). The stepwise multiple linear regression was used to derive six equations with correlation coefficients greater than 0.99 except for PBDEs' (0.96). The largest relative error is 4.6%, and the standard deviation is less than 1.83 log units. Compared with the data obtained from the relevant experiments, the results of prediction are very accurate.
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