根据分子连接性指数估算非极性有机污染物的吸附系数
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*国家自然科学基金(49632060);国家杰出青年基金(49525102)


ESTIMATION OF ADSORPTION COEFFICIENT VALUES OF NONPOLAR ORGANIC COMPOUNDS BASED ON MOLECULAR CONNECTIVITY INDICES
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    摘要:

    根据分子拓扑理论,研究了分子连接性指数与有机污染物吸附系数的关系。通过对300种有机化合物的1x与logKoc进行回归分析,发现1x与非极性化合物Koc的对数有很好的线性关系。当在模型中引入1Xv2X2Xv时,计算的准确度进一步提高。在研究的99种非极性化合物中,55%的估算误差在0.2个对数单位之内。据此建立了根据分子连接性指数估算非极性有机污染物Koc的定量模型。

    Abstract:

    Relationship between the molecular connectivity indices and adsorption coefficient (Koc) of nonpolar organic compounds was investigated based on molecular topology.Close linear relationship belween 1x and logKoc of nonpolar compounds was revealed by the regressive analysis of 1x and logKoc of 300 organic compounds. Calculation accuracy would be further improved as 1xv,2x and 2xv were introduced into the model. Ffty five percent of the estimated error was within 0.2 log unit for 99 nonpolar compounds studied. A quantitative model was developed for estimating Koc of nonpolar organic pollutant based on molecular connectivity indices.

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卢晓霞,陶澍,李杭,朴海善.根据分子连接性指数估算非极性有机污染物的吸附系数[J].土壤学报,1999,36(3):334-340. DOI:10.11766/trxb199711270306 Lu Xiao-xia, Tao Shu, Li hang, Piao Hai-shan. ESTIMATION OF ADSORPTION COEFFICIENT VALUES OF NONPOLAR ORGANIC COMPOUNDS BASED ON MOLECULAR CONNECTIVITY INDICES[J]. Acta Pedologica Sinica,1999,36(3):334-340.

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  • 收稿日期:1997-11-27
  • 最后修改日期:1999-04-05
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  • 在线发布日期: 2013-02-25
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