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 q2 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.
Bibliographical noteFunding Information:
This is contribution number 490 from the Center for Water and the Environment of the Natural Resources Research Institute. Research reported in this paper was supported by grant F49620-02-1-0138 from the United States Air Force. The authors are grateful to Megan Forbes for technical assistance.
- Predictive model
- Quantitative structure-property relationship (QSPR)
- Quantum chemical descriptor
- Ridge regression
- Topological descriptor
- Vapour pressure