Structural characterization and Kovats retention index prediction for oxygen-containing organic compounds

A method of molecular structural characterization (MSC) called hydrogen-association classified molecular electronegativity-distance vector (H-MEDV) was used to describe the molecular structure of 106 oxygen-containing organic compounds. The samples were divided into a training set and a test set. For the training set, a QSRR model was built up by using multiple linear regression (MLR) and this model was evaluated by performing the cross-validation with the leave-one-out (LOO) procedure. The correlation coefficient (R) and the cross-verification correlation coefficient (RCV) of the model were 0.964 and 0.915, respectively. Furthermore, the validity of the model was tested by the test set and satisfied results with correlation coefficient (Rest) of 0.948. The results show that the model constructed in this work could provide estimation stability and favorable predictive ability.