应用分子电性距离矢量预测二噁英类化合物PCDFs的正辛醇水分配系数

Predicting the lgk_(ow) of PCDFs Using the Molecular Electrongativ ity-Distance Vector(MEDV)

应用分子电性距离矢量对 13 5种二英类化合物多氯代二苯并呋喃 (PCDFs)的结构进行了表征 ,通过多元线性回归方法建立了PCDFs的正辛醇 水分配系数与分子电性距离矢量之间的定量关系模型 ,与有关文献报道的模型相比 ,该模型具有显著的相关性 (n =51,R =0 .92 7,Sd =0 . 193 62 ,F =44.8697) .另外采用逐步回归的方法 (SMR)从原模型参数中选取了 2个参数建立了一新模型 ,其模型相关系数为R =0 . 92 4;继以留一法进行交互检验 ,其相关系数与之接近 ,R =0 .910 。

The molecular electrongativity-distance vector(MEDV) was use d to describe the chemical structure of 135 polychlorinated dibenzonfurans(PCDFs) , a reasonable quantitative relationship model between the lgk ow of P CDFs and the molecular electrongativity-distance vector(MEDV)was achieved by a m ultiple linear regression (MLR). The results of significance test were quite sa tisfying (n=0.927,s d=0.19362,F=44.8697). An more predictive model was cons tructed with a quite high correlation coefficient(R=0.924) by selecting two par ameters form the all elements in the MEDV vector of the former model through a s tepwise multiple regression (SMR).The performance of the two-parameter model wa s tested through cross-validation by the leave-one -out procedure (LOO) and sati sfactory results were obtained (R=0.910).