有机化合物Koc分子拓扑-极性校正模型的稳健性检验
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* 自然科学基金49632060;国家杰出青年基金49525102


ROBUSTNESS TEST OF A TOPOLOGICAL INDICES AND POLARITY FACTORS MODEL FOR ESTIMATING Koc OF ORGAMC COMPOUNDS
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    摘要:

    用修正的jackknife检验研究了估算有机化合物吸着系数(Koc)的分子拓扑-极性校正模型及模型参数的稳健性。检验分四种不同方式进行:随机抽除单一化合物(100次)、逐一抽除异常化合物(估算值与实测值差别在0.9个对数单位以上者,27次)、随机抽除50个化合物(30次)以及逐一抽除特定化合物类别(17类).检验结果表明,对所研究的模型,不同检验方式得到的结果一般具有相似的趋势,即多元回归模型的可决系数表现出较强的统计稳健性,相比之下,回归系数的稳健性较低,特别是六阶链指数6Xch.在17种极性校正因子中,SO2、O、F.NH2和SO等的稳健性相对较低。

    Abstract:

    Modified jackknife test was applied to examine the robustness of a topology-polarity correction model for estimating the sorption coefficient(Koc) of organic compounds. The test was performed by four methods:1) random deletion of a single chemical from the data set (100 times);2) deletion of a chemical with abnormal value (difference between predicted and measured values is larger than 0.9 log-units,27 outliers);3) deletion of 50 chemicals randomly selected from the data set (30 times);and 4) deletion of a set of chemicals belonging to the same class (17 classes).The results indicated that similar trends were observed with various jackknife tests.The coefficient of determination (R2) of the multivariate regression model showed relatively high robustness compared to other regression coefficients. The sixth-order chain molecular connectivity index (6Xch) was the least robust parameter in the model.Among the 17 polarity factors, the robustness of SO2, O, F, NH2 and SO were lower than the others.

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陶澍,卢晓霞,曹军,胡海瑛.有机化合物Koc分子拓扑-极性校正模型的稳健性检验[J].土壤学报,2000,37(1):33-40. DOI:10.11766/trxb199808220105 Tao Shu, Lu Xiao-xia, Cao Jun, Hu Hai-ying. ROBUSTNESS TEST OF A TOPOLOGICAL INDICES AND POLARITY FACTORS MODEL FOR ESTIMATING Koc OF ORGAMC COMPOUNDS[J]. Acta Pedologica Sinica,2000,37(1):33-40.

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  • 收稿日期:1998-08-22
  • 最后修改日期:1999-07-28
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  • 在线发布日期: 2013-02-25
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