摘要
研究了 2 3 9种有机化合物的BCF预测模型 ,结果显示仅根据分子连接性指数 (MCI)的线性模型不能准确计算极性化合物的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 ,极性化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 ( 0 χv) 2 、( 2 χv) 1/ 2 、2 χ、3 χc、0 χv及OH、NH2 、NO2 、NCOO等 10个基团校正因子为参数建立预测模型 ,并对研究化合物logBCF计算值与实测值的差异及原因进行了分析 .运用Jackknifed法按随机分组和化合物分类两种方式 。
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 ( 0χ\+v)\+2,( 2χ\+v) 1/2 , 2χ, 3χ c, 0χ\+v and 10 correction factors for function groups OH,NH\-2,NO\-2,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.
出处
《应用生态学报》
CAS
CSCD
2000年第2期277-282,共6页
Chinese Journal of Applied Ecology
基金
国家自然科学基金重点项目!(49632060)
国家杰出青年基金资助项目!(49525102)
关键词
有机化合物
基团校正因子
MCI
BCF
水质评价
Organic compounds
Bioconcentration factor
Molecular connectivity indices
Function correction factors
