取代芳烃对蝌蚪的急性毒性的拓扑研究

The Acute Toxicity of Substituted Aromatics to Tadpoles and QSAR Study

以蝌蚪为模型生物,测定了部分取代芳烃类化合物在静态实验系统中的24h急性毒性效应.应用Matlab程序计算了化合物的价分子连接性指数和电拓扑指数,建立了化合物的生物毒性(-lg LC50)与0χv,E1,E17的最佳相关模型-lg LC50=0.109+0.6400χv-0.609E1-0.099E17(R=0.942,F=41.777,s=0.3441).该模型经Jackknife检验,具有可靠性与稳健性.

In this paper, the acute toxicity of 20 substituted aromatics to tadpoles is determinedwith static methods. A quantitative correlation is established using the molecular connectivity index（MCI） and electrotopological state index（En）. The equation is：-1g LC50 = 0. 109＋0. 640^0x^v- 0. 609E1=0. 099E17（R=0. 942,F=41. 777,s=0. 344 1）. The result of leave one out method indicates that the built model is reliable and stable with high prediction quality. The experimental results offer a reference for estimation of similar compounds to aquatic organism＇s bio-toxicities and provide basis to assess the damage of aromatic compounds to ecological environment.