Abstract：
:Direct measurement of the n-octanol partition coefficients (KOW) for highly hydrophobic organic chemicals is extremely difficult because of the extremely low concentrations present in the water phase. n-Butanol/water partition coefficients (KBW) are generally much lower than KOW due to the increased solubility of solute in the alcohol saturated aqueous phase, and therefore become easier to measure. We measured the KBW for 25 neutral organic chemicals having measured log KOWs ranging from 2 to 9 and 4 additional highly hydrophobic chemicals, with unmeasured KOWs, having estimated log KOWs ranging from 6 to 18. The measured log KBW and log KOW values were linearly related, r2 = 0.978, and using the regression developed from the data, KOWs were predicted for the 4 highly hydrophobic chemicals with unmeasured KOWs. The resulting predictions were orders of magnitude lower than those predicted by a variety of computational models and suggests the estimates of KOW in the literature for highly hydrophobic chemicals (i.e., log KOW greater than 10) are likely incorrect by several orders of magnitude.
journal_name
Chemospherejournal_title
Chemosphereauthors
Hanson KB,Hoff DJ,Lahren TJ,Mount DR,Squillace AJ,Burkhard LPdoi
10.1016/j.chemosphere.2018.11.141subject
Has Abstractpub_date
2019-03-01 00:00:00pages
616-623eissn
0045-6535issn
1879-1298pii
S0045-6535(18)32247-1journal_volume
218pub_type
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