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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法计算化合物的结构参数，结合分子体积参数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－0．0631μ＋0．00617△Hfn＝12 r＝94．02％S＝0．1085p＝0．001结论：从相关系数r＝94．02％可以看出完全可以用该方程预测胺类化合物的毒性，可用于评价芳香胺类的环境行为。
OBJECTIVE: To find out the QSAR expression related to the quantitative structure and toxicity of aromatic amines on the toxicity of luminescent bacteria, and to provide a feasible method for predicting the toxicity data of these compounds. METHODS: Structural parameters of compounds were calculated by quantum chemistry MOPAC-AM1 method. QSAR analysis of toxicity data was carried out with the molecular volume parameter VX to get the regression equation, that is, the QSAR expression. Results The QSAR equation was -logEC50 = 0.467 + 0.352VX-0.0631μ + 0.00617 ΔHfn = 12 r = 94.02% S = 0.1085p = 0.001 Conclusion: From the correlation coefficient r = 94.02% This equation can be used to predict the toxicity of amine compounds can be used to evaluate the environmental behavior of aromatic amines.