Exploring the role of octanol-water partition coefficient and Henry's law constant in predicting the lipid-water partition coefficients of organic chemicals.

ABSTRACT: Partition coefficients for storage lipid-water (logK_lw) and phospholipid-water (logK_pw) phases are key parameters to understand the bioaccumulation and toxicity of organic contaminants. However, the published experimental databases of these properties are dwarfs and current estimation approaches are cumbersome. Here, we present partition models that exploit the correlations of logK_lw, and of logK_pw with the linear combinations of the octanol-water partition coefficient (logK_ow) and the dimensionless Henry's law constant (air-water partition coefficient, logK_aw). The calibrated partition models successfully describe the variations in logK_lw data (n = 305, R² = 0.971, root-mean-square-error (rmse) = 0.375

SUBMITTER: Khawar MI 

PROVIDER: S-EPMC9440013 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature