Quantitative structure-property relationships (QSPRs) for the estimation of vapor pressure: A hierarchical approach using mathematical structural descriptors

A set of 379 molecular descriptors was calculated for use in hierarchical q uantitative structure-property relationship (QSPR) modeling of vapor pressu re for a structurally diverse database consisting of 469 chemicals. The hie rarchical approach utilizes topostructural, topochemical, geometrical, and quantum chemical descriptors in a stepwise fashion to develop QSPR models. In this way, the relative roles of the various levels of descriptors can be examined. The results show that the easily calculated topological descript ors explain the majority of the variance and that the addition of geometric al and quantum chemical descriptors does not result in a significantly impr oved model.