【摘要】 通过对苯胺类化合物生物毒性的回归分析得出了如下的QSAR模型 :R =0 .9935 4,F =35 2 ,S =0 10 4 2 ,N =2 9的较好的结果 ,研究表明 ,化合物的生物毒性在很大程度上是由分子的整体性质决定的 ,其中分子的能量参数对化合物的影响最大 ,结合自相关拓扑指数能较好的描述分子的理化性质。更多还原

【Abstract】 In the paper we select the molecular energy and self-related Topo indexes to quantitatively calculate the bio-toxicity of amino-benzene compounds, the results R=0.99354,F=352, S=0.1042,N=29 indicate that the chemical and physical property have a very good revelation with parameters which describe the whole molecular. In the indexes we select, the energy index have a most important role and show a positive revelation with bio-toxicity.更多还原