应用logk_(ow)计算二噁英毒性logTEF及QSAR研究

Study on the QSAR of biological toxil logTEF of dioxins

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。

Aim To study on the QSAR of biological toxicity logTEF of dioxins. Methods Logkow and the molecules frontier orbital energies were calculated by regression analysis, and the simplified toxic equation was given, it is logTEF=-1.2073logkow-0.0716EHOMO, where E HOMO is HOMO energy of dioxins. Results Forty dioxins logTEF has been calculated by using the model. The calculated results are well matched with reported experimental results. Conclusion The results show that the model has a better prediction for the toxicity of polyehlorinated dibenzo- p-dioxins（PCDFs）.