取代芳烃对绿藻、斜生栅列藻急性毒性的自相关拓扑指数

THE AUTOCORRELATION TOPOLOGICAL INDEX ON ACUTE TOXICITIES OF SUBSTITUTED AROMATIC COMPOUNDS TO GREEN ALGAE AND SCENEDESMUS OBLIQUUS

本文提出新的原子生物活性值 (ai) ,由其建构自相关拓扑指数 ( mL) . 1 6种氯代芳烃对绿藻的急性毒性 ( -lgEC50 )与其0 L ,1L的回归方程为 :-lgEC50 =0 6 1 99+2 6 1 6 3× 1 0 - 6 1L2 5+ 0 0 0 92 0 L ,r=0 936 3. 1 8种苯酚、苯胺类化合物对斜生栅列藻的急性毒性 ( -lgEC50 )可以表示为 :-lgEC50 =1 1 374 + 0 1 4 4 71L0 6+ 0 0 0 2 70 L,r=0 95 35 .用Jackknife法检验 ,以上模型具有总体稳健性 .

On the basis of a i,which is a characteristic value of bioactivity for atom i,a novel autocorrelation topological index( mL)has been developed for research on acute toxicity of substituted aromatic compounds to two kinds of organisms.Satisfactory equations between 0L, 1L and -lgEC 50 are set up as follows: Green Algae:-lgEC 50=0.6199+2.6163×10 -6 1L 2.5+0.0092 0L r=0.9363 Scenedesmus Obliquus:-lgEC 50=1.1374+0.1447 1L 0.6+0.0027 0L r=0.9535 Furthermore,leave-one-out tests of Jackknifed method is applied to examine the robustness of extimated models.