【摘要】 采用密度泛函理论方法,在B3LYP/6 31G(d)水平下,计算了35种苯砜基羧酸酯化合物的量子化学参数。采用统计学软件Statistic 6.0进行多元线性回归,得到描述此类化合物对发光菌急性毒性的预测模型:-lgEC50=-0.01×P+1.92×q1-5.63×q10-0.087×μ+2.34,模型的相关性分析如下:R=0.92,r2ad j=0.82,F=40.96,q2=0.837。得到以下结论:苯砜基羧酸酯类化合物急性毒性随着亲水性的增强而减弱;分子越大,毒性越小;取代基的电负性越大,毒性越小。该研究为探讨化合物急性毒性的机理起到借鉴作用。更多还原

【Abstract】 Based on DFT theory,the descriptors of 35 phenylsulfonyl carboxylate compounds was computed at DFT/631G（d） level.A new QSAR model was established to correlate the acute toxicities of these compounds.The software Statistica was used and the multiple regression was performed to establish and optimize the model which is described as follows:-lgEC₅0=-0.01×P+1.92×q₁-5.63×q₁0-0.087×μ+2.34.The adequacy of the model is R=0.92,r²_adj=0.82,F=40.96,q²=0.837.The results show that the acute toxicity of these compounds decreases with the polarizabilities of the molecules and the electronegative of the substitutes in the molecule,increases with the dipole.The study may be helpful for probing the mechanism of action in acute toxicity of phenylsulfonyl carboxylate compounds.更多还原