Use of topostructural, topochemical, and geometric parameters in the prediction of vapor pressure: A hierarchical QSAR approach

Numerous quantitative structure-activity relationships (QSARs) have been developed using topostructural, topochemical, and geometrical molecular descriptors. However, few systematic studies have been carried out on the relative effectiveness of these three classes of parameters in predicting properties. We have carried out a systematic analysis of the relative utility of the three types of structural descriptors in developing QSAR models for predicting vapor pressure at STP for a set of 476 diverse chemicals. The hierarchical technique has proven to be useful in illuminating the relationships of different types of molecular description information to physicochemical property and is a useful tool for limiting the number of independent variables in linear regression modeling to avoid the problems of chance correlations.