Abraham M H, Martins F, Mitchell R C
Department of Chemistry, University College London, UK.
J Pharm Pharmacol. 1997 Sep;49(9):858-65. doi: 10.1111/j.2042-7158.1997.tb06126.x.
Several algorithms that use hydrogen bond descriptors have been published for the permeation of compounds from aqueous solution through human stratum corneum. In the present work, all the skin permeability coefficients, Kp in cm s-1, used in these algorithms for non-steroids have been correlated through the Abraham equation to give a new algorithm: [equation: see text] where n is the number of solutes, r is the correlation coefficient, s.d. is the standard deviation, and F is the F-statistic. The solute descriptors are: R2 an excess molar refraction, pi 2H the dipolarity/polarizability, sigma alpha 2H and sigma beta 2H the overall or effective hydrogen-bond acidity and basicity, and Vx the McGowan characteristic volume. Equation 1 is a reasonably good predictor of log Kp values for steroids as given by Johnson et al, but not for those given by Scheuplein.
已经发表了几种使用氢键描述符的算法，用于描述化合物从水溶液透过人体角质层的渗透情况。在本研究中，这些算法中用于非甾体类化合物的所有皮肤渗透系数Kp（单位为cm s-1），通过亚伯拉罕方程进行了关联，从而得到一种新算法：[方程：见原文]，其中n是溶质数量，r是相关系数，s.d.是标准差，F是F统计量。溶质描述符包括：R2为过量摩尔折射度，π2H为偶极矩/极化率，σα2H和σβ2H为总的或有效的氢键酸度和碱度，Vx为麦高恩特征体积。对于约翰逊等人给出的甾体类化合物的log Kp值，方程1是一个相当不错的预测指标，但对于朔伊普林给出的值则不然。
