Revue des Sciences Fondamentales Appliquées
Volume 3, Numéro 2, Pages 183-193
2011-07-01
Authors : Ahmedi R. . Lanez T. .
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.
experimental logP, theoretical partition coefficient, substituted ferrocene, lipophilicity, QSAR.
Ahmedi R.
.
Lanez T.
.
pages 1182-1192.
Souyei B.
.
pages 217-224.
Rahim O.
.
Ben Chenna A.
.
Zaiz T.
.
Chaouch K.
.
Lanez T.
.
pages 210-223.
Zegait Rachid
.
Achour Bachir
.
pages 369-383.