氯苯类化合物的电子结构与其对花鱼毒性的关系

Study on the relationship between the structure of chlorobenzenes and their toxicity to Guppy

应用ＣＮＤＯ／２量子化学方法计算了１２个氯苯类化合物的电子结构，并结合相关分析和逐步回归分析方法，探讨了氯苯类化合物电子结构与其对花鱼（Ｇｕｐｐｙ）半致死量负对数（ＤＬＣ５０）之间的定量关系，得到苯环上各个碳原子的净电荷之和∑ＱＲ与ＤＬＣ５０之间的显著性方程：ＤＬＣ５０＝－０．１５＋６．８６５∑ＱＲ，ｎ＝１２，Ｒ＝０．９８６７，ｓ＝０．１５，Ｆ＝３６７．６４。结果表明：化合物接受电子的能力越强，则氯苯化合物对Ｇｕｐｐｙ的毒性越大。

The quantum chemical indexes of 12 chlorobenzenes were calculated by CNDO/2 method.Quantiative structure activity relationship between the quantum chemical indexes of chlorobenzenes and their toxicity to Guppy was calculated by step regression analysis.The linear correlation equation is as follows:DLC 50 =-0 15+6 865∑QR,n=12,R=0 9867 s=0 15,F=367 64.Results showed that the toxicity of chlorobenzenes to the aquatic Guppy are increased as the increase of their ability to accept electrons.