量子化学参数对含氮杂环化合物的活(毒)性研究

Study the Toxicity of Nitrogenous Heterocyclic Compounds by Quantum Chemical Parameter

本文采用化学软件Chem3D ultra 8.0,计算了24种含氮杂环化合物分子的11种结构参数,将这些结构参数作为描述符与其毒性LgBR进行多元回归分析并构建方程。该方程的构建能够准确地预测含氮杂环化合物的活(毒)性。通过回归模型可以看出含氮杂环化合物的毒性与其电子能、最高占据轨道能密切相关。

This paper calculated eleven structure parameters of 24 nitrogenous heterocyclic compounds by using Chem3D ultra 8.0. These structure parameters are regarded as a descriptor and are researched through multivariate regression analysis together with their toxicity LgBR, and then the equation could be constructed. This equation can be accurately predicted the toxicity of nitrogen heterocyclic compounds. The regression model showed that toxicity of nitrogen heterocyclic compounds is closely related to the electronic energy and the energy of the highest occupied molecular orbital.