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用分子形状指数和苯环因子预测有机物在鱼体中的生物富集因子

Keywords: 非离子性有机物,生物富集因子,分子形状指数,苯环因子,定量构效关系

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Abstract:

通过分子形状指数(~mK)及苯环因子(G)建立有机物生物富集因子(B_(CF))的良好QSAR模型,计算了165种非离子性有机物的分子形状指数(~1K、~2K).基于分子母体及取代基的结构特征——苯环因子(G).将~1K、G与122种非离子性有机物在鱼体中的生物富集因子(1gB_(CF))拟合,建立数学模型,相关系数(R)取0.955.该模型通过Jackknife法检验具有总体稳健性,对其他有机物的生物富集因子具有良好的估算与预测能力.结果表明,分子形状指数与苯环因子不仅对于非离子性有机物在鱼体中的生物富集因子的表征具有合理性与有效性,而且与其疏水性参数具有良好的相关性.

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