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研究氯苯胺类化合物的电子结构与发光菌毒性的关系，应用CNDO/2量子化学方法计算了20个氯苯胺类化合物的电子结构，探讨了发光菌(Photobacterium Phosphoreum)在5、15、30 min时间内的半抑制浓度的负对数P(5-EC50)、P(15-EC50)、P(30-EC50)与化合物的电子结构的关系.获得了3个线性回归方程：(1)P(30-EC50)=0.177+5.056SQR；(2)P(15-EC50)=0.25+4.807SQR；(3)P(5-EC50)=0.29+4.383SQR，其相关系数分别为0.9039，0.8836和0.8780.结果表明：SQR值越大，即化合物苯环上的正电性越强，则氯苯胺类化合物对Photobacterium Phosphoreum的毒性就越大，据此可预测化合物的毒性.“,”Quantum chemical CNDO/2 method has been performed to study 20 chloranlines on the electronic structure in order to analyze their toxicities to Photobacterium Phosphoreum. The correlation analysis and the step regression analysis are put in use in this paper. Three significant linear equations are obtained as follows:rn(1) P(30-EC50) =0.177+5.056SQR; (2) P(15-EC50) = 0.25+4.807SQR;rn(3) P(5-EC50) = 0.29 + 4.383SQR.The results show that the toxicities of chloranlines to Photobacterium Phosphoreum are increased as the increase of sum of the net electric charge on the benzene ring.