Prediction of octanol/water partition coefficient of selected ferrocene derivatives using rekker method

Abstract

In this work we present a theoretical approach for the determination of octanol/water partition coefficient of selected ferrocenes bearing different substituents, the calculation is based on the adaptation of the Rekker method. Our prediction of obtained theoretical partition coefficients values of logP for all studied substituted ferrocene was confirmed by comparison with known experimental values obtained mainly from literature. The results obtained show that calculated partition coefficients are in good agreement with experimental values. For estimation of the octanol/water partition coefficients of the selected compounds, the average absolute error of log P is 0.13, and The correlation coefficient is  R² = 0.966.

Keywords: experimental logP, theoretical partition coefficient, substituted ferrocene, lipophilicity, QSAR.