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富集因子

研究了有机化合物在鱼全中的生物富集因子（ＢＣＦ）与分子连接性指数（ＭＣＩ）之间的定量关系。通过逐步回归分析，以８０种非极性化合物ＢＣＦ实验值为基础，建立了根据ＭＣＩ估算ＢＣＦ的定量模型。利用Ｊａｃｋｋｎｉｆｅ法按分且和单个化合物随机抽取等方式对模型稳健性进行检验。结果显示回归方程的可决系数（Ｒ＾２）表现出较强的统计稳健性，但个别化合物的存在对模型精度有一定影响。在不同类别化合物与模型Ｊａｃｋｋｎｉ

Prediction of Bioconcentration Factor of NonPolar OrganicCompounds by Molecular Connectivity Indices

Relationship between Bioconcentration Factor (BCF) and Molecular Connectivity Indices (MCI) was investigated based on molecular topology.By stepwise regression analysis, a prediction model was developed on the basis of the observed BCF values of 80 nonpolar organic compounds.Jackknife tests were applied to examine the robustness of the prediction model.The results indicated that compounds with relatively simple or complex structure had more influence on the model.The average errors of the 80 calculated BCF by MCI and KOW were 0288 and 0302, respectively.