摘要
采用MOPAC AM1法计算了 1 5种取代苯分子的三种量化参数 ,用QSAR程序计算了两种物化参数及一种电性参数。结合范德华半径RW ,对logKb 进行了回归分析 ,得到如下最佳方程 :logKb=0 .32 9pKa-1 0 .4 8RW -1 2 .995应用所得QSBR模式预测了 1 5种有机物的生物降解性 。
Three quantum chemical parameters were calculated by quantum chemical method MOPAC6.0 AM1.Two phsical chemical parameters and one electronic parameter were calculated by QSAR software. The quantitative structure biodegradability relationship studies were performed with logarithm of biotransformation second order rate constant log K b.Through regression analyses, the optimal equation was obtained as follows: log K b=0.329 p K a-10.48 R w-12.995 The QSBR equations were used to calculate biodegradability of 15 kinds of organic compounds, and biodegradation mechanism was discussed.
出处
《化学通报》
CAS
CSCD
北大核心
2001年第9期586-589,共4页
Chemistry
基金
国家自然科学基金资助项目 (2 98770 0 4)
