摘要
基于表征生物活性的原子点价 (gi)构建取代芳烃的自相关拓扑指数 (t G)。用 0 G、1 G及路径数 L与取代芳烃对发光菌、大型蚤、呆鲦鱼急性毒性关联 ,获得令人满意的线性方程依次为 :-lg EC50 =2 .1 963 3 +0 .0 1 890 1 G+0 .0 1 780 L,r=0 .963 2-lg EC 50 =2 .2 871 2 +0 .0 1 841 1 G+0 .0 1 0 80 L,r=0 .9683-lg LC50 =1 .78688+0 .0 3 44 1 1 G-0 .0 1 2 0 1 L-0 .0 3 2 780 G,r=0 .93 66它们的估算值或预测值均与相应实验值基本吻合。
A novel autocorrelation topological index ( tG) for twenty four substituted aromatic compounds (with substituents Cl, Br, OH, NH_2, NO_2 and alkyl) has been derived based on the g_i, a characteristic value of bioactivity for bonding atom i. The quantitative structure-activity relationships(QSAR) studies are performed in relation to the acute toxicities and 1G, 0G, L of the compounds. The linear regression equations between 1G, 0G, L and acute toxicity of the substituted aromatic compounds to the aquatic organisms are obtained as follows: -lg EC_ 50=2.196 33+0.018 90 1G+0.017 80L, r=0.963 2 -lg EC_ 50=2.287 12+0.018 41 1G+0.010 80L, r=0.968 3 -lg LC_ 50=1.786 88+0.034 41 1G-0.012 01L-0.032 78 0G, r=0.936 6 The values calculated by the models are basically true as the experiment values.
出处
《应用化学》
CAS
CSCD
北大核心
2002年第11期1037-1042,共6页
Chinese Journal of Applied Chemistry
关键词
QSAR
定量构效关系
取代芳烃
急性毒性
发光菌
大型蚤
呆鲦鱼
有机污染物
环境毒性
Quantitative Structure-Activity Relationship,substituted aromatic compound,toxicity,photobacterium phosphoreum,daphnia magna straus,pimephales promelas
