QSAR study and theoretical investigation on the lethality of halogenated aliphatic hydrocarbons toward <i>Aspergillus</i> (<i>A.</i>) <i>Nidulans</i>

The prediction of Aspergillus (A.) nidulans toxicities (log1/D37) for a set of 55 halogenated aliphatic hydrocarbons (HAHs) was thoroughly investigated using density functional theory (DFT) computations. Different multiple linear regression (MLR)methods were employed to assess the reliability of the proposed quantitative structure-activity relationships (QSAR) model. The obtained ELUMO, Egap, molecular polarizability (α), and molar refractivity (MR) values offered informative indications in determining the toxicity of the HAHs. A promising three-descriptor linear model was constructed using 41 molecules as a training set; then, the model was validated on the remaining 14 molecules. Statistical comparisons between these models and others quoted from the literature were presented. Furthermore, the potential causes of the outlier molecules in the proposed QSAR models were explored. The most preferable interactions were obviously noticed within the 1-bromo-2-methylpropane…α-glucan complex, followed by 2-bromo-2-methylpropane…α-glucan and 2-chloro-2-methylpropane…α-glucan complexes. Compared to other analogs, the higher number of bond paths and bond critical points within the 1-bromo-2-methylpropane…α-glucan complex highlighted its high preferability.