硝基芳烃对黑呆头鱼毒性定量构效关系的研究

用CNDO/2法计算50种硝基芳烃化合物的净电荷(Q_C、Q_N及Q_-NO2);使用MNDO法计算其中42种化合物的E_LUMO、E_HOMO、生成热之差△(△H_f)及偶极矩μ。定量分析了7种量化参数与黑呆头鱼毒性96h-LC₅₀的构效关系,通过统计分析,得到如下模式:式中:-1gLC₅₀=11. 35-1. 28E_LUMO-9.17Q_N+0. 46E_HOMO-0.12μ n=35,r=0.920,s=0.298。应用所得方程及量化参数讨论所研究系列化合物在鱼体内的毒性作用。

QSAR Study for the Toxicity of Nitroaromatics to the Fathead Minnow

The net charges(Q_c, Q_N,Q_-NO2) of 50 nitroaromatic compounds were predicted by the quantum chemical method CNDO/2; the energy of the lowest unoccupied molecular orbital (E_LUMO) ,the energy of the highest occupied molecular orbital(E_HOMO), the difference of heat of formation (△(△H_f)) and the moment of dipole(μ) of 42 nitroaromatics compounds were predicted by MNDO. The relationship of structure-activity was analyzed with the toxicity 96h-LC₅₀of the fathead minnow by using the seven quantum chemical parameters. Through statistical analysis, QSARmodel was yielded as follows:-1gLC₅₀=11. 35-1. 28E_LUMO-9.17Q_N+0. 46E_HOMO-0.12μ n=35,r=0.920,s=0.298 The equation and those quantum chemical parameters were used to discuss the toxicity mechanism of the compounds studied here in fish.