[Study on the quantitative structure toxicity relations of chlorophenols 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.