Reed K, Mereish K, Jensen B
J Pharm Sci. 1984 Feb;73(2):237-40. doi: 10.1002/jps.2600730223.
Quantitative relationships between the structure and pharmacokinetic parameters of several compounds have been derived using the molecular connectivity approach. The correlation coefficients of equations obtained using the Chi indices (chi) as predictor parameters were compared favorably with those obtained by the linear free energy approach, where physicochemical parameters have been used as predictor variables. High correlation coefficients (r) for the first-order elimination rate constant (r = 0.86), total body clearance (r = 0.89), and protein binding association constant (r = 0.78) for substituted 2-sulfapyridines were obtained. However, including the pKa (indicative of electronic effects) of the compounds within the equation as a predictor variable caused an increase in the correlation coefficients.
利用分子连接性方法推导了几种化合物的结构与药代动力学参数之间的定量关系。将以卡指数（χ）作为预测参数得到的方程的相关系数，与以物理化学参数作为预测变量的线性自由能方法得到的相关系数进行比较，结果显示前者更优。对于取代的2-磺胺吡啶，得到了一级消除速率常数（r = 0.86）、全身清除率（r = 0.89）和蛋白质结合缔合常数（r = 0.78）的高相关系数。然而，将化合物的pKa（指示电子效应）作为预测变量纳入方程中会导致相关系数增加。
