QSPR Prediction of Three Partition Properties for Phenylacrylates

Abstract

The n‐octanol/water partition coefficients (K _ow) and water solubilities (S _w) of 11 phenylacrylates were determined by the shake‐flask method. Their capacity factors (k′) were determined by reversed‐phase high performance liquid chromatography (RP‐HPLC) with C₁₈ column and methanol water eluent. It was found that both log K _ow and log S _w had good correlations with log k′, respectively. Linear solvation energy parameters, describing the interaction of molecules accurately, were calculated for these compounds and used to predict their partition properties. Results demonstrated that three partition properties could be predicted precisely with similar models based on linear solvation energy relationships, which indicated the similarity of their partition mechanisms.

Keywords:

• QSPR prediction
• Partition properties
• Phenylacrylates
• LSER
• Octanol/water partition coefficient
• Water solubility
• Capacity factor

Acknowledgments

This project was supported by National Natural Science Fund of P.R. China and China Postdoctoral Science Foundation.