Exploration of Gas Chromatographic Retention Indices (RIGC) of Phenols by Molecular Electronegativity-Distance Vector (MEDV)
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Abstract:
The molecular electronegativity-distance vector (MEDV)descriptors were used to characterize the chemical structure of 102 phenols. The MEDV descriptors were employed to establish the quantitative relationship models with respect to retention indices of gas chromatography (RIGC) for 102 compounds examined. The correlation coefficient of the ten-variables models obtained from multiple linear regression (MLR)is R=0.943 6, and that of the nine-variables model obtained from stepwise multiple regression (SMR)is R=0.943 6, the correlation coefficient value of in cross-validation by the leave-one-out procedure (LOO)is R_(CV)=0.844 8. The satisfactory results showed the constructed models were provided with excellent estimation stability and favorable predictive ability.
