根据分子连接性指数估算非极性有机化合物在鱼体中的生物.pdf

1999 5 ENVIRONM ENTA L SCIENCE M ay , 1999 * 卢晓霞　陶　澍　胡海英　叶生发 ( , 100871) ( BCF) (M CI) . , 80 BCF , M C I BCF . ackkn ife . (R 2) , . ackk nifed R2 , 3 , . M CI K OW . 80 , ( 0. 288 ) ( 0. 302 ) . , , , . - Prediction of Bioconcentration Factor of Non Polar Organic * Compounds by Molecular Connectivity Indices Lu Xiaox iaT ao ShuHu HaiyingYe Shengfa ( Urban and Environm ental Sciences, Peking University, Beij ing100871, China) AbstractRelationship bet ween Bioco ncentr atio n F actor ( BCF) and Molecular Connectiv ity Indices ( M CI) w as investigat ed based on molecular t opology. By step-w ise r egr ession analysis, a pr ediction model w as developed o n the basis of the observ ed BCF values of 80 nonpolar or g anic com pounds. ackknife tests wer e applied to exam ine the r obust ness of the pr edictio n m odel. T he r esults indicated that compounds with relatively sim ple or com plex . 80 structur e had more influence on the mo del T he aver age err or s of the calculated BCF by M CI and K OW w er e 0. 288 and 0. 302, r espectively. , , - , . Keywords molecular co nnectiv ity indices bioco ncentr atio n fa ct or non polar or ganic co mpounds r obustness ( Bioconcentration , Factor, BCF) [ 1] . , BCF , ackknif e ( , ) . , M olecular Connectivity Indices M CI , , M CI , O W [ 2] . / ( K ) ( S) . , BCF 1 , , 1. 1BCF K O W 1 80 BCF . , Koch R. 21 log BCF [ 3]