Toxicities （-1gEC50） 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...Toxicities （-1gEC50） 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 R^2 = 0.981 and q^2 = 0.967 to predict -1gEC50 was obtained from experimental data based on the above-mentioned parameters as theoretical descriptors. Therein a was the most significant on -1gEC50. 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 -1gEC50 of similar compounds.展开更多
基金supported by the Natural Science Foundation of Zhejiang Province (No. 2008Y507280)
文摘Toxicities （-1gEC50） 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 R^2 = 0.981 and q^2 = 0.967 to predict -1gEC50 was obtained from experimental data based on the above-mentioned parameters as theoretical descriptors. Therein a was the most significant on -1gEC50. 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 -1gEC50 of similar compounds.
