Reliable Prediction of the Octanol-Air Partition Ratio.

ABSTRACT: The octanol-air equilibrium partition ratio (K_OA ) is frequently used to describe the volatility of organic chemicals, whereby n-octanol serves as a substitute for a variety of organic phases ranging from organic matter in atmospheric particles and soils, to biological tissues such as plant foliage, fat, blood, and milk, and to polymeric sorbents. Because measured K_OA values exist for just over 500 compounds, most of which are nonpolar halogenated aromatics, there is a need for tools that can reliably predict this parameter for a wide range of organic molecules, ideally at different temperatures. The ability of five techniques, specifically polyparameter linear free energy relationships (ppLFERs) with either experimental or predicted solute descriptors, EPISuite's KOA

SUBMITTER: Baskaran S 

PROVIDER: S-EPMC9292506 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature