PREDICTION OF OCTANOL/WATER PARTITION COEFFICIENT OF SELECTED FERROCENE DERIVATIVES USING REKKER METHOD

被引：0
作者：
Ahmedi, R. [1 ]
Lanez, T. [1 ]
机构：
[1] Univ Ctr El Oued, VTRS Lab, BP 789, El Oued 39000, Algeria
来源：
JOURNAL OF FUNDAMENTAL AND APPLIED SCIENCES | 2011年 / 3卷 / 02期
关键词：
experimental logP; theoretical partition coefficient; substituted ferrocene; lipophilicity; QSAR;
D O I：
暂无
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
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 R-2 = 0.966.
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页码：183 / 193
页数：11
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