3D-QSAR studies of the chemical modification of hydroxyl groups of biomass (cellulose, hemicelluloses and lignin) using quantum chemical descriptors.

ABSTRACT: The models of Quantitative Structure-Activity Relationship (QSAR) are indeed useful for understanding the mechanism of chemical modification of wood by the method of acetylation. This study shows that the electrophile index ω in combination with other descriptors, namely LUMO energy, HOMO, hardness (η) and chemical potential (μ), prove their utility in predicting the chemical modification of wood (gain in mass). The QSAR models are developed through use of Multiple Linear Regression (MLR) and Principal Component Analysis (PCA) methods. The statistical results indicate that the multiple correlation coefficient R 2 = 0.987, R 2 adjusted = 0.981 and RMCE = 0.012. This shows both the favorable estimation stability and the appropriate predictive power. The results also indicate that there are s

SUBMITTER: Elrhayam Y 

PROVIDER: S-EPMC6716080 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature