2D-QSPR Study of Olfactive Thresholds for Pyrazine Derivatives Using DFT and Statistical Methods

Assia Belhassan (MCNS Laboratory, Faculty of Science, Moulay Ismail University, Meknes, Morocco. Materials, Environment & Modeling Laboratory, (ESTM) High School of Technology, Moulay Ismail University, Meknes,)
Samir Chtita (MCNS Laboratory, Faculty of Science, Moulay Ismail University, Meknes,)
Tahar Lakhlifi (MCNS Laboratory, Faculty of Science, Moulay Ismail University, Meknes,)
Mohammed Bouachrine (MCNS Laboratory, Faculty of Science, Moulay Ismail University, Meknes, Morocco. Materials, Environment & Modeling Laboratory, (ESTM) High School of Technology, Moulay Ismail University, Meknes,)

Emerging Science Journal
Vol 3, No 3 (2019): June

In this study, we have established two-dimensional quantitative structure propriety relationships (2D-QSPR) model, for a group of 78 molecules based on pyrazine, these molecules were subjected to a 2D-QSPR analyze for their odors thresholds propriety using stepwise Multiple Linear Regression (MLR). The 35 parameters are calculated for the 78 studied compounds using the Gaussian 09W, ChemOffice and ChemSketch softwares. Quantum chemical calculations are used to calculate electronic and quantum chemical descriptors, using the density functional theory (B3LYP/6-31G (d) DFT) methods.The model was used to predict the odors thresholds propriety of the test and training set compounds, and the statistical results exhibited high internal and external consistency as demonstrated by the validation methods.