New alternatives for estimating the octanol/water partition coefficient and water solubility for volatile organic compounds using GLC data (Kovàts retention indices)
New alternatives for estimating the octanol/water partition coefficient and water solubility for volatile organic compounds using GLC data (Kovàts retention indices)
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使用 GLC 数据（Kovàts 保留指数）估算挥发性有机化合物的辛醇/水分配系数和水溶性的新替代方案
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发表时间：
2009
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通讯作者：
A. Balaban
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作者：
F. Spafiu;Alice Mischie;P. Ioniță;A. Beteringhe;T. Constantinescu;A. Balaban
本文研究了用Kovats保留指数（I）估算辛醇/水分配系数（logP）和水溶解度（Sw）的新方法。Kovats保留指数（I）由7种不同化学类别（烃类、醇类、醛类、酮类、羧酸类、酯类和卤素化合物）的132种挥发性有机化合物的GLC保留数据得到。应用多元线性回归方法得到六个方程，所有方程均涉及指数I，如下：（i）logP与I的直接相关性（方程1）;（ii）logP与I、摩尔吸附活性和表面张力（方程1）。2）;（iii）IogP对I和结构特征（方程2）; 3、4和6）;（iv）IogP与I/Sw比（等式3）5）。除了EQ。1（显示出相对较弱的相关性），方程。2 - 6可以提供可靠的值的logP和logSw的显着的统计参数证明。通过方程给出了一般模型。2 - 6还可以应用于估计其他生物和/或生态重要性质，这些性质线性依赖于logP或log S w值。通过推广，提出了一种新的计算方法（等式2）。7），以便允许根据键的数目和Kovats保留指数来估计logP或logSw。
New possibilities for estimating octanol/water partition coefficients (logP) and the water solubility (Sw) were investigated using Kovats retention indices (I) obtained from GLC retention data for 132 volatile organic compounds belonging to 7 different chemical classes (hydrocarbons, alcohols, aldehydes, ketones, carboxylic acids, esters and halogen compounds). Application of the multilinear regression method led to six equations, all involving index I, as follows: (i) direct correlation logP vs. I (eq.1); (ii) logP vs. I , molar refractivity, and surface tension (eq. 2); (iii) logP vs. I and structural characteristics (eqs. 3, 4 and 6); (iv) logP vs. the I/Sw ratio (eq. 5). Excepting eq. 1 (which showed relatively weak correlations), eqs. 2 - 6 can provide reliable values for logP and for logSw as proved by the significant statistical parameters. The general models presented through eqs. 2 - 6 may also be applied in estimation of other biological and/or ecological important properties, which are linearly dependent on the logP or log S w values. By generalization, a new calculation method is suggested (eq. 7), in order to allow the estimation of logP or logSw in terms of the number of bonds and the Kovats retention index.