【摘要】 计算了165种非离子性有机物的原子类型电性拓扑状态指数。将它们与122种非离子性有机物的生物富集因子(lgBCF)拟合,经最佳子集回归及交互验证建立令人满意的数学模型。通过Jackknife法检验该模型具有总体稳健性,并对43种非离子性有机物的生物富集因子(lgBCF)给出合理的预测。结果表明,原子类型电性拓扑状态指数能较准确估算与预测有机物的生物富集因子。更多还原

【Abstract】 The Hall’s electrotopological state indices(EIk) for atom type have been calculated for 165 nonionic organic compounds based on the characteristics of atom types. A satisfactory relationship between bioconcentration factor (lgBCF) and EIk of 122 nonionic organic compounds by Leaps-and-Bounds regression and Leave-One-Out cross validation (LOO) can be expressed. The model has an overall robustness,which could provide logical prediction for the lgBCF of 43 nonionic organic chemicals by means of Jackknife testing. The result shows that the model can be used to estimate and predict the BCF of nonionic organic compounds.更多还原