- International Journal of Chemistry and Technology
- Vol: 3 Issue: 2
- Quantitative modeling for prediction of boiling points of phenolic compounds
Quantitative modeling for prediction of boiling points of phenolic compounds
Authors : Soumaya Kherouf, Nabil Bouarra, Djelloul Messadi
Pages : 121-128
Doi:10.32571/ijct.636581
View : 9 | Download : 5
Publication Date : 2019-12-31
Article Type : Research
Abstract :This work aims to reveal the correlation of the boiling point values of phenolic compounds with their molecular structures using a quantitative structure-property relationship (QSPR) approach. A large number of molecular descriptors have been calculated from molecular structures by the DRAGON software. In this study, all 56 phenolic compounds were divided into two subsets: one for the model formation and the other for external validation, by using the Kennard and Stone algorithm. A four-descriptor model was constructed by applying a multiple linear regression based on the ordinary least squares regression method and genetic algorithm/variables subsets selection. The good of fit and predictive power of the proposed model were evaluated by different approaches, including single or multiple output cross-validations, the Y-scrambling test, and external validation through prediction set. Also, the applicability domain of the developed model was examined using Williams plot. The model shows R² = 0.876, Q² LOO = 0.841, Q² LMO = 0.831 and Q² EXT = 0.848. The results obtained demonstrate that the model is reliable with good predictive accuracy.Keywords : Phenolic compounds, Boiling point, QSPR, MLR, Prediction set