Determination and QSAR Study on the Toxicity of Substituted Phenol against Qinghaiensis sp (Q67)

【摘要】 Toxicities (–lgEC50) of 16 phenolic compounds against Q67 were determined, and structural parameters as well as thermodynamic parameters of these compounds were obtained through fully optimized calculations by using B3LYP method of density functional theory (DFT) at the 6-311G** level. Moreover, a 3-parameter (molecular average polarizability (α), heat energy corrected value (Eth) and the most positive hydrogen atomic charge (qH+)) correlation model with R2 = 0.981 and q2 = 0.967 to predict –lgEC50 was obtained from experimental data based on the above-mentioned parameters as theoretical descriptors. Therein α was the most significant on –lgEC50. Variance Inflation Factors (VIF), t-value and cross-validation were applied to verify the model, confirming that the resultant model has fairly better stability and predictive ability to predict –lgEC50 of similar compounds.更多还原

【Abstract】 Toxicities (–lgEC50) of 16 phenolic compounds against Q67 were determined, and structural parameters as well as thermodynamic parameters of these compounds were obtained through fully optimized calculations by using B3LYP method of density functional theory (DFT) at the 6-311G** level. Moreover, a 3-parameter (molecular average polarizability (α), heat energy corrected value (Eth) and the most positive hydrogen atomic charge (qH+)) correlation model with R2 = 0.981 and q2 = 0.967 to predict –lgEC50 was obtained from experimental data based on the above-mentioned parameters as theoretical descriptors. Therein α was the most significant on –lgEC50. Variance Inflation Factors (VIF), t-value and cross-validation were applied to verify the model, confirming that the resultant model has fairly better stability and predictive ability to predict –lgEC50 of similar compounds.更多还原