[Prediction of bioconcentration factors of organic compounds in fish by molecular connectivity indices and function correction factors].
Studies on the prediction models of bioconcentration factors(BCF) of 239 organic compounds showed that the BCFs of polar organic compounds could not be accurately predicted solely by the linear model based on molecular connectivity indices. Additionally, the linear model was not suitable for superphilic compounds. By introducing function correction factors to the model, the residual of the prediction model for polar organic compounds was reduced significantly. When the nonlinear estimation was used, the accuracy of the obtained model was further improved. The final prediction model consisted of parameters (0 chi v)2, (2 chi v)1/2, 2 chi, 3 chi c, 0 chi v and 10 correction factors for function groups OH, NH2, NO2, NCOO, etc. The difference between calculated and observed values of logBCF and its causes were analyzed. The robustness of the model was tested by Jackknifed method, based on random grouping and compound classification.
Lu
X
X
Department of Urban and Environmental Sciences, Peking University, Beijing 100871.
Tao
S
S
Hu
H
H
D000818:Animals; D005399:Fishes / Q000378:metabolism*; D008954:Models, Biological