摘要
研究了分子连接性指数与极性有机化合物吸附系数（以有机碳计）的关系．通过对建模组中２１１种极性化合物分子连接性指数与ｌｏｇＫＯＣ进行回归分析，发现仅根据分子连接性指数不能准确地计算其ＫＯＣ值．当在模型中引入极性校正因子后，计算的准确度明显提高．据此建立了估算极性有机化合物ＫＯＣ的定量模型．对所研究的２３１种极性化合物，平均估算误差为０３１个对数单位，４５％的估算误差在０２个对数单位之内．
Relationahip beteen the molecular structure and K OC of polar organic compounds were investigated based on molecular connectivity indices. The total 231 polar compounds were divided randomly into two sets: the training set and the testing set. Using 1χ, 1χ V, 2χ ,and 2χ V variables, the coefficient of determination ( R 2) of the regression equation was only 0.564. The mean residual of the calculated K OC of the compounds in the training set was 0.44 log units. The results showed that the K OC of polar compunds can not be estimated by MCI alone due to the existence of the hydrophobic groups. However, by introducing thirteen polar factors into the regression equation, the precision of the model was improved greatly. To most polar compounds in the training set, their K OC can be calculated by 1χ V, 2χ and the polar factors. The model was verified by a set of independent data. The final model was built on the basis of the total 231 measured K OC values. The mean residual of the estimated K OC of the 231 polar compounds is 0 31 log units and 45% of the residuals are less than 0.2 log unit.
出处
《环境科学学报》
CAS
CSCD
北大核心
1999年第3期277-283,共7页
Acta Scientiae Circumstantiae
基金
自然科学基金
国家杰出青年基金
