取代芳烃与6种生物毒性的定量构效关系  

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

作　　者：舒茜[1] 

机构地区：[1]乐山职业技术学院新能源工程系,四川乐山614000

出　　处：《四川师范大学学报（自然科学版）》2011年第3期401-405,共5页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省教育厅自然科学重点基金(07ZA109)资助项目

摘　　要：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、0.930 4、0.916 0、0.963 1和0.989 8.结果表明:分子连接性指数与取代芳烃生物活性具有良好的相关性,可用于预测其它取代芳烃的生物活性.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.

关 键 词：分子连接性指数 取代芳烃 生物活性 斜生栅列藻 大型蚤 相关性 

分 类 号：O6-051[理学—化学]