8/29/2023 0 Comments Wavefunction spartan 14 v1.1.2Model 3 which gave the best validation results was chosen as the best of the five models. While the relative contribution and strength of each descriptor in the model was obtained by estimating the variation inflation factor, mean effect, and degree of contribution of each descriptor in the developed model. The leverage approach was employed in the assessment of the applicability domain of the developed model. Internal and external validation as well as y-randomization tests were conducted in order to confirm the statistical reliability and acceptability of the developed models. Density functional theory ( DFT) was employed in the optimization of the molecular structures. The 2, 2-diphenyl-1-picrylhydrazyl ( DPPH) free radical scavenging properties of selected hydrazone antioxidants was investigated by the application of Quantitative Structure Activity Relationship ( QSAR). Hydrazones, Antioxidants, QSAR, Model validation, Molecular descriptors, Model development Abstract
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