Basak S C, Mills D
University of Minnesota Duluth, Natural Resources Research Institute, Center for Water and the Environment, Duluth, MN 55811, USA.
SAR QSAR Environ Res. 2009;20(1-2):119-32. doi: 10.1080/10629360902726007.
In this paper a set of graph theoretic molecular descriptors was used to predict the normal vapour pressure of a collection of 121 chlorinated organic chemicals. The easily calculated topological descriptors resulted in a robust quantitative structure-property relationship (QSPR) model with q(2) of 0.988, which is comparable to a model published previously developed using the computationally expensive density functional theory (DFT) method at the B3LYP level (Becke three-parameter exchange, Lee-Yang-Parr correlation). The addition of computer-intensive quantum chemical descriptors, including polarizability, to the set of topological descriptors did not improve the predictive ability of the model.
在本文中，一组基于图论的分子描述符被用于预测121种氯化有机化学品的正常蒸气压。这些易于计算的拓扑描述符产生了一个稳健的定量结构-性质关系（QSPR）模型，其q(2)为0.988，这与之前发表的使用计算成本高昂的B3LYP水平密度泛函理论（DFT）方法（贝克三参数交换，李-杨-帕尔相关）开发的模型相当。在拓扑描述符集中添加包括极化率在内的计算密集型量子化学描述符并没有提高模型的预测能力。
