Unified Physicochemical QSPR Model of the Partitioning and Solubility of Chemicals in the Triple System “Water–Octanol–Air”

Abstract

For the three-phase system "water -octanol -air" a unified physicochemical Quantitative Structure -Property Relationship (QSPR) model of the pertinent three partition coefficients [log P(octanol -water), log P(air -octanol), and log P(air -water)] of monofunctional chemicals and of their solubilities in the three phases was generated on the basis of three Hydrogen Bond Thermodynamics (HYBOT) descriptors: molecular polarizability, H-bond acceptor, and H-bond donor factors. Within the framework of the water -octanol -air system, it is possible to construct separate QSPR models for any single property on the basis of different combinations of QSPR models for other properties. This mutual derivation of relationships provides a better recognition of their physical meaning and also enables a test of their stability.