碎片常数法估算取代苯类化合物的正辛醇/水分配系数

Estimation of n-Octanol/Water Distribution Coefficients of Substituted Benzene Derivatives by Fragmental Method

利用367种取代苯类化合物已测定的正辛醇/水分配系数(Kow),通过最小二乘法回归优化得到22个基团值和7个校正因子。包括苯基、烷基、含氧基、含卤基、含氮基等,使用校正因子对同一苯环上的多个取代基团的影响进行修正。采用碎片常数法对367种取代苯类化合物的Kow进行估算,lgKow的估算值与文献值的平均绝对误差为0.16,lgKow的平均相对误差为39%,与KowW in软件的估算结果相比分别减小0.02和9%。

Using n - octanol/water distribution coefficients （Kow） of 367 substituted benzene derivatives from literature, 22 group values and 7 correction factors were calculated by regression with least square method. The correction factors were used to amend influence of multi substitutive groups, namely phenyl, alkyl and groups containing oxygen, halogen or nitrogen, etc. , on same benzene ring. The Kow values of 367 compounds were then calculated by fragmental method. Average absolute error（AE） between calculated lgKow and lgKow from literature is 0.16, and their average relative error （RE） is 39%. Comparing with results calculated by KowWin software, the values AE and RE calculated by fragmental method reduce 0.02 and 9 %, respectively.