Prediction model of bioaccumulation of organic pollutants
JIA Yan-ping , LI Yan, ZHOU Yi-bing , WANG Yong-hua
1. Key Laboratory of Marine Life Resources Sustainable Use in Liaoning Province＇s University, Dalian Fisheries Univ. , Dalian 116023 ,China; 2. School of Chemical Engineering, Dalian University of Technology, Dalian 116023, China
Abstract: A QSAR （Quantitative Structure -Activity Relationship） model was put forward to quantitatively predict bioaccumulation of organic compounds in fish on the basis of a dataset of 214 diversified compounds in which 54 compounds served as test set and the rest as training set. About 193 molecular indices were calculated for each compound. From the analysis of the models, the predictability of stepwise MLR was satisfactory （R^2 = 0. 81, R^2 = 0.66） for the present work. In addition, the relationship between log BCF and lg P was also reasonable （R^2 = 0.62） , indicating that all these studies was helpful for prediction of bioaccumulation of organic compounds in fish.
2008, Vol. 23 
