取代芳烃与6种生物毒性的定量构效关系

根据成键原子的结构特征,提出了计算取代芳烃原子点价δi的新方法,并由δi建构了取代芳烃的分子连接性指数mXn,用mXn与取代芳烃对斜生栅列藻急性毒性,诱发浮萍萎黄病毒性、绿藻毒性、大型蚤毒性、斑马鱼毒性和金鱼毒性等6项生物活性相关联,获得令人满意的线性回归方程,相应的相关系数r依次为0.975 8、0.984 6、0....

QSAR Studing on the Acute Toxicities of Substituted Aromatic Hydrocarbon to Six Kinds of Organisms Based on Their Molecular Connectivity Index

According to the structural characteristics of the bonding atoms,this paper puts forward a new method to calculate the atomic valence δi of the substituted aromatic hydrocarbon,and constitutes the molecular connection index mXn.mXn and the acute toxicity of these compounds to Scenedesmus obliquus,Duckweed-induced chlorosis,Green algae,Daphnia,Zebrafish and Goldfish were used to establish the quantitative structure-activity relationship(QSAR).A satisfactory linear regression equation between the molecular connective index and the bioactivity of substituted arene is obtained.Their correlation coefficients are 0.975 8,0.984 6,0.930 4,0.916 0,0.963 1 and 0.989 8,respectively.The results indicate that the molecular connection indexes have good relativity,which can be extended to predict the bioactivity of other substituted arenes.