根据正辛醇/水分配系数估算乙醇/水溶解度曲线

Estimation of the ethanol/water solubility profile from the octanol/water partition coefficient.

作者信息

Machatha Stephen G, Yalkowsky Samuel H

机构信息

College of Pharmacy, The University of Arizona, 1703 E. Mabel Street, Rm# 441, Tucson, AZ 85721-0207, USA.

出版信息

Int J Pharm. 2004 Nov 22;286(1-2):111-5. doi: 10.1016/j.ijpharm.2004.08.005.

DOI:10.1016/j.ijpharm.2004.08.005

PMID:15501007

Abstract

While the ethanol/water solubility profiles of very polar and very non-polar drugs are monotonic, many semi-polar drugs show a maximum solubility at an ethanol volume fraction (f(max)) between 0 and 1. A sigmoidal relationship was observed between the value of f(max) and the log of the octanol/water partition coefficient (logK(ow)) of the solute. This relationship reasonably predicts the value of the volume fraction of ethanol that gives maximum solubility (f(max)). Combining this sigmoidal relationship with the previously reported linear relationship between the logK(ow) and the initial slope of the plot of log solubility versus ethanol composition [Li, A., Yalkowsky, S.H., 1994. Solubility of organic solutes in ethanol/water mixtures. J. Pharm. Sci. 83, 1735-1740] enables the estimation of the total ethanol/water solubility profile.

摘要

虽然极性很强和非极性很强的药物在乙醇/水体系中的溶解度曲线是单调的，但许多半极性药物在乙醇体积分数（f(max)）介于0和1之间时显示出最大溶解度。溶质的f(max)值与正辛醇/水分配系数的对数（logK(ow)）之间观察到一种S形关系。这种关系合理地预测了产生最大溶解度的乙醇体积分数（f(max)）的值。将这种S形关系与先前报道的logK(ow)与log溶解度对乙醇组成的曲线的初始斜率之间的线性关系相结合[Li, A., Yalkowsky, S.H., 1994.有机溶质在乙醇/水混合物中的溶解度。《药物科学杂志》83, 1735 - 1740]，能够估算出整个乙醇/水溶解度曲线。