Natural Resources Research Institute, University of Minnesota Duluth, 5013 Miller Trunk Hwy., Duluth, MN 55811, USA.
Environ Toxicol Pharmacol. 2004 Mar;16(1-2):121-9. doi: 10.1016/j.etap.2003.10.005.
Mathematical structural invariants and quantum theoretical descriptors have been used extensively in quantitative structure-activity relationships (QSARs) for the estimation of pharmaceutical activities, biological properties, physicochemical properties, and the toxicities of chemicals. Recently our research team has explored the relative importance of various levels of chemodescriptors, i.e. topostructural (TS), topochemical (TC), geometrical (3D), and quantum theoretical descriptors, in property estimation. This study examines the contribution of chemodescriptors ranging from topostructural to quantum theoretic calculations, up to the Gaussian STO-3G level, in predicting the results of six indicators of oxidative stress for a set of 20 halocarbons. Using quantum theoretical calculations in this study is of particular interest as molecular energetics is related to the likelihood of electron attachment and free radical formation, the mechanism of toxicity for these chemicals and should aid in modeling their potential for oxidative stress.
数学结构不变量和量子理论描述符已广泛应用于定量构效关系 (QSAR) 中，以估计药物活性、生物特性、物理化学性质和化学物质的毒性。最近，我们的研究团队探索了化学描述符的各个层次（拓扑结构、拓扑化学、几何和量子理论描述符）在性质估计中的相对重要性。本研究考察了从拓扑结构到量子理论计算，直至高斯 STO-3G 水平的化学描述符对一组 20 种卤代烃的六种氧化应激指标结果的预测能力。本研究中使用量子理论计算特别有趣，因为分子能量学与电子附加和自由基形成的可能性有关，这是这些化学物质毒性的机制，并且应该有助于对它们的氧化应激潜力进行建模。
