| 一组含氟取代苯化合物土壤吸附系数的QSPR分析 |
| 摘要点击 676 全文点击 800 投稿时间：1998-03-09 |
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| 中文关键词 含氟取代苯 土壤有机碳吸附系数 正辛醇/水分配系数 分子连接性指数 量子化学参数 |
| 英文关键词 fluorine contained aromatics soil organic carbon sorption coefficient octanol/water partition coefficient molecular connectivity indices quantum chemical parameters |
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| 中文摘要 |
| 为了研究含氟取代苯化合物的环境行为,测定14个含氟取代苯化合物的土壤有机碳吸附系数Koc的值,运用正辛醇/水分配系数Kow及分子连接性指数和量子化学参数进行了定量结构-性质相关分析,得到2个回归方程。回归方程表明Kow与分子连接性指数结合可较好地预测含氟取代苯化合物的Koc,而量子化学参数的引入证明了极性作用对土壤吸附过程的影响。 |
| 英文摘要 |
| To study the environmental behavior of fluorine contained aromatics,the soil absorption coefficients(Koc)of 14 fluorine contained aromatics were determined.The molecular connectivity indices and quantum chemical parameters,as well as octanol/water partition coefficient(Kow)of these aromatics,were calculated and applied to the quantitative structure property relationship analysis for the Koc values.Two regression equations were obtained.The regression equation(3)showed that Kow combined with molecular connectivity indices can be well used to estimate values of Koc for fluorine contained aromatics.Quantum chemical parameters included in equation(4)proved the influence of polar interaction to the soil sorption process. |
