根据分子连接性指数和基团校正因子预测有机化合物在鱼体中的生物富集因子

研究了２３９种有机化合物的ＢＣＦ预测模型，结果显示根据分子连接性指数（ＭＣＩ）的线性模型不能准确计算及极性化合物的ＢＣＦ，也不适用于超疏水性化合物，在模型中引入基团校正因子后，极性经合物的计算误差明显降低。对数据进行曲线拟合，所得模型的估算精度进一步提高，最终确定以（＾０ｘ＾ｖ）＾２、（＾２ｘ＾ｖ）＾１／２、＾２ｘ、＾３ｘｃ、＾０ｘ＾ｖ及ＯＨ、ＮＨ２、ＮＯ２、ＮＣＯＯ等１０个基团校正团子为参数建立

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.