摘要
目的：找出芳香胺对发光菌毒性作用的定量结构与毒性相关的ＱＳＡＲ表达式，为预测该类化合物的毒性数据提供一种可行的方法：方法：用量子化学ＭＯＰＡＣ－ＡＭ１法计算化合物的结合参数，结合分子积参数ＶＸ对毒性数据进行ＱＳＡＲ分析得出回归方程，即ＱＳＡＲ表达式。结果 ＱＳＡＲ方程为－ｌｏｇＥＣ５０＝０．４６７＋０．３５２ＶＸ－０．０６３１０６４４＋０．００１６７ΔＨｆ ｎ＝１２ ｒ＝９４．０２％ Ｓ＝０．
Objective To find out an equation for estimating the toxicities values of Anlire compounds. Methods: By using Quantum Chemistry AM1 method, the quantum chemical partition were calculatal with molecular voume (VX). Throgh statistied analysis, QSAR equation was as foliows: - lgEC50 =0. 467 + 0.352Vx - 0.063u + 0.00617△Hf n = 12 r = 0 .940 P < 0.001 Conclusion: the equation can be used to estimate toxicities of Benzene Auline compounds.
基金
霍英东教育基金
