有机化合物Koc分子拓扑-极性校正模型的稳健性检验

用修正的ｊａｃｋｋｎｉｆｅ检验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，检验分四利不同方式进行；随机抽除单一化合物（１００次）、农一抽除异常化合物（做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

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

Modified jackknife test was applied to examine the robustness of a topology-polarity correction model for estimating the sorption coefficient(K_oc) 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 (⁶X_ch) 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.