【摘要】 有机化合物通常由电性各异的氢、碳、氮、氧、硫及卤素等原子以共价键结合而成,从分子的三维空间结构出发,按照不同类型原子之间电性相互作用得到一种分子结构表达方法——三维分子电性相互作用矢量(three dimensional molecular electronegativity interaction vector,3D-MEIV).利用该矢量对41种烃基酚类化合物进行结构表达,通过逐步回归的方法建立了2变量毒性模型,复相关系数(R)为0.9438,均方根误差(RMS)为0.2541.再用留一法(Leave-one-out,LOO)交互检验对模型进行了评价,得到的复相关系数(R(CV))为0.9349,均方根误差(RMS(CV))为0.2728.结果表明3D-MEIV能较好地表征烃基酚类化合物的分子结构,所建模型具有较好的稳定性和预测能力.更多还原

【Abstract】 Most organic molecules are composed of hydrogen,carbon,oxygen,nitrogen,sulfur,halogens,etc.Based on the three dimensional structure of molecules,a molecular structural characterization(MSC) method called three dimensional molecular electronegativity interaction vector(3D-MEIV) was developed.It was used to describe the structures of 41 alkylphenols.Through the method of stepwise multiple regression(SMR),a model with correlation coefficient(R) of 0.9438 and root-mean-square error(RMS) of 0.2541 was obtained.Then the model was evaluated by performing the cross validation with the leave-one-out(LOO) procedure and the satisfactory results with correlation coefficient(R(CV)) of 0.9349 and root-mean-square error(RMS(CV)) of 0.2728 was obtained.The 3D-MEIV can successfully describe the structure of organic compounds,and the stability and predictability of the model is good.更多还原