Reliable Prediction of the Octanol–Air Partition Ratio

• Published in: Environmental toxicology and chemistry Vol. 40; no. 11; pp. 3166 - 3180
• Main Authors: Baskaran, Sivani, Lei, Ying Duan, Wania, Frank
• Format: Journal Article
• Language: English
• Published: United States Blackwell Publishing Ltd 01.11.2021; John Wiley and Sons Inc
• Subjects: Aerosols; Aromatic compounds; blood; Chemical partition; ecotoxicology; Environmental partitioning; Environmental Toxicology; equations; Foliage; Free energy; Gibbs free energy; leaves; milk; Octanol; Octanols - chemistry; Organic chemicals; Organic Chemicals - chemistry; Organic chemistry; Organic contaminants; Organic matter; Partitioning coefficient; Partitioning ratio; Polymers; prediction; Predictions; Quantitative structure–activity relationships; Root-mean-square errors; solutes; Sorbents; Temperature; Toxicology; uncertainty; Water - chemistry; Quantitative structure-activity relationships; Organic contaminants; Partitioning coefficient; Environmental partitioning; Partitioning ratio

The octanol–air equilibrium partition ratio (KOA) 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,...