Predicting the vapour pressure of chemicals from structure: a comparison of graph theoretic versus quantum chemical descriptors.
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.
Basak
S C
SC
University of Minnesota Duluth, Natural Resources Research Institute, Center for Water and the Environment, Duluth, MN 55811, USA. sbasak@nrri.umn.edu
Mills
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