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