Curr Health Sci J, vol. 35, no. 2, 2009

The QSPR Study of Water - Octanol Partition Coefficients for a Series of 24 Benzene Derivatives

[Original paper]

P.G. Anoaica(1), Emilia Amzoiu(1), L. Giubelan(2)


(1) Faculty of Pharmacy, University of Medicine and Pharmacy, Craiova,
(2) Faculty of Medicine, University of Medicine and Pharmacy, Craiova,


Abstract:

A series of 24 benzene derivatives are commonly used as solvents or reactants in the chemical process of synthesis. For this reason, a circumstantial study of skin permeability (or biologic membranes) to such classes of substances is enforced. This paper presents a correlation between the log P partition coefficients for these compounds and the descriptors characterizing the molecular structures. These descriptors were calculated using quantum ab initio molecular methods as Polarizable Continuum Model (PCM) for water and 1-octanol solvents which feign biological phase (the interface between water medium and cellular membrane). The partition coefficients analysis depends on the energies of solvation, molecular shape descriptors (area / volume of molecular cavity and Connolly area).


Keywords:
benzene derivatives, partition coefficient, transmembranar model, QSPR study



Corresponding:
P.G. Anoaica PhD, Faculty of Pharmacy, University of Medicine and Pharmacy, Craiova gabriel@umfcv.ro


DOI 10.12865/CHSJ.35.02.09 - Download PDF