氯代苯酚化合物对鱼类毒性的构效关系

为寻找氯代苯酚化合物对鱼类毒性的构效关系 ,应用 CNDO/ 2量子化学方法计算得到了 14个氯代苯酚类化合物的电子结构参数 ,结合相关分析和逐步回归分析 ,讨论了化合物电子结构对翻车鱼(Bluegill)、花鱼 (Guppy)半数致死量之间的关系。结果得到二个氯代苯酚化合物对鱼类毒性的定量构效方程 :(1)对于翻车鱼 L C5 0 =- 12 2 .493+2 0 .334 ΣQπR;(2 )对于花鱼 DL C5 0 =- 10 0 .2 6 3+16 .6 39ΣQπR。提示随氯代苯酚类化合物苯环上碳原子的π电荷之和 (ΣQπR)增大 ,化合物对 Bluegill和 Guppy的毒性增大。

Study on the quantitative structure toxicity relations ofchlorophenols in some aquatic species

The quantitative structure-activity relations between electronic structure of chlorophenols and their toxicity to Bluegill and Guppy were were studied. The electronic structure parameters of fourteen chlorophenols were calculated by using CNDO/2 method. The quantitative structure-activity relationships between electronic structure parameter of chlorophenols and their toxicity to Bluegill and Guppy were were discussed respectively by step regression analysis. Two linear equations were obtained as follows: (1) for Bluegill, LC50 = -122.493 + 20.334 sigma Q pi R; (2) for Guppy DLC50 = -100.263 + 16.639 sigma Q pi R. The results showed that the toxicity of chlorophenols to Bluegill and Guppy were increased as the sum of pi-charge (sigma Q pi R) at the carbon atom on benzene ring increased.