【摘要】 非氢原子的原子参数(gi)定义为:gi=(ni-1)0.5.mi.(tcti)αi-(-1)hi+ki(1+k2i)hβii.基于gi建构新的拓扑指数mL,并研究了含有Cl、OH、NO2、烷基等基团的取代芳烃急性毒性的定量构效关系(QSAR).这些化合物对剑尾鱼、稀有鲫的半数致死浓度(-lgLC50)与0阶指数(0L)的线性方程分别为:-lgLC50=-0.949 9+0.030 60L,-lgLC50′=-1.165 8+0.035 40L,它们的计算值与相应实验值颇为接近.更多还原

【Abstract】 An atomic parameter（gi） for non-hydrogen atom i is defined as:gi=（ni-1）0.5·mi·（tcti）αi-(（-1）hi+ki（1+k2i）hβii.)A novel topological index（mL） is built up with（gi）in this paper.The quantitative structure-activity relationships（QSAR） studies are performed in relation to the acute toxicitiea and 0L of substituted aromatic compounds（with substituents（Cl）（）,（OH）（）,（NO2）（） and alkyl）.The linear regression models between the 96h-LC50 and 0L of the compounds to aquatic organisms are proposed as follows:（1） sword fist-lg LC50=-0.949 9+（0.0306 0L,R=0.977 4;）（2） rare minnow-lg LC50′=-1.165 8+0.035 40L,R=0.995 4.The values calculated by the models are basically true as the experiment values.更多还原