芳烃化合物生物活性及理化性质的定量构效关系

Study on the relationships between the quantitative structure and physicochemical property, bioactivity for the aromatic compound

根据成键原子的结构特征定义其生物活性点价为gi,并由gi 建构新的连接性指数nT ,其中 1阶指数1T与芳烃化合物对斜生栅列藻的急性毒性及 8种理化性质均具有良好的相关性。

Its bioactivity valence (g i) based on the structured characteristic of bonding atom i is derived in this paper. A novel connectivity index (nT) is defined as nT=Σ(g i·g j·g k...) 0.5,and 1T is equal to Σ(g i·g j) 0.5. 1T is highly correlated with 8 physicochemical properties of chlorobenzenes and acute toxicity of aromatic compounds to Scenedsmus obliquus.