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目的研究二口恶英毒性logTEP及QSAR。方法应用分子疏水常数logkow和分子前沿轨道能EHOMO逐步回归,建立简单的量化毒性方程。结果量化毒性方程为:logTEF=-1.207 3 logkow-0.071 6EHOMO。应用该模型计算了40种典型二口恶英毒性logTEF,同已报道的实验值吻合,结论该数学模型对二口恶英类化合物具有良好的预测能力。
Objective To study the two virulence logTEP and QSAR. Methods A simple quantitative toxicity equation was established by stepwise regression of the logkow molecular hydrophobic constant and the molecular orbital energy EHOMO. The results of quantitative toxicity equation: logTEF = -1.207 3 logkow-0.071 6EHOMO. The model was applied to calculate the logTEF of 40 typical two-eared virions, which was in good agreement with the reported experimental results. Conclusion The mathematical model has good predictive ability for the two anti-UK compounds.