%A LIAO Li-Min;ZHU Jun;LI Jian-Feng;LEI Guang-Dong
%T QSRR Study on the Components of Styrax Japonicus Sieb Flowers Using Improved Molecular Electronegativity-distance Vector (I-MEDV)
%0 Journal Article
%D 2011
%J CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
%R
%P 105-110
%V 30
%N 1
%U {http://manu30.magtech.com.cn/jghx/CN/abstract/article_35.shtml}
%8 2011-01-15
%X Atoms in most organic molecules are often carbon, oxygen, nitrogen, sulfur, halo- gens, *etc*. Based on the three-dimensional structure of a molecule, a molecular structural charac- terization (MSC) method called improved molecular electronegativity-distance vector (I-MEDV) was developed. It was used to describe the structures of 37 compounds of styrax japonicus sieb flowers. Through multiple linear regression (MLR), a QSRR model was built up. The correlation coefficient (*R*_{1}) of the model was 0.980. Then, 4 vectors were selected to build another model through the method of stepwise multiple regression (SMR), and the correlation coefficient (*R*_{2}) of the model was 0.975. Moreover, all the two models were evaluated by performing the cross-validation with the leave-one-out (LOO) procedure and the correlation coefficients (*R*_{cv}) were 0.948 and 0.968, respectively. The results show that the I-MEDV could successfully describe the structures of organic compounds. The stability and predictability of the models were good.