Estimating n-octanol-water partition coefficients for neutral highly hydrophobic chemicals using measured n-butanol-water partition coefficients.

ABSTRACT: Direct measurement of the n-octanol partition coefficients (K_OW) for highly hydrophobic organic chemicals is extremely difficult because of the extremely low concentrations present in the water phase. n-Butanol/water partition coefficients (K_BW) are generally much lower than K_OW due to the increased solubility of solute in the alcohol saturated aqueous phase, and therefore become easier to measure. We measured the K_BW for 25 neutral organic chemicals having measured log K_OWs ranging from 2 to 9 and 4 additional highly hydrophobic chemicals, with unmeasured K_OWs, having estimated log K_OWs ranging from 6 to 18. The measured log K_BW and log K_OW values were linearly related, r² = 0.978

SUBMITTER: Hanson KB 

PROVIDER: S-EPMC6442469 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature