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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Clear colourless liquid, purity 96.5%.
Key result
Type:
log Pow
Partition coefficient:
2.4
Temp.:
22 °C
pH:
7
Details on results:
Using the Rekker calculation a Pow of 1.58*101 (log Pow 1.2) was calculated. Preliminary test: one test substance peak after 2.5 min: pentamethyl-trioxepane Pow can be determined with HPLC.
Main test: t0=1.107 (mean 1.108 and 1.106). regeression line: log k’=0.524*log Pow – 0.646 (r= 0.988, n=6)
References substances (Log Pow): benzylalcohol (1.1), nitrobenzene (1.9), bromobenzene (3.0), 1,4-dichlorobenzene (3.4), biphenyl (4.0), 1,2,4-trichlorobenzene (4.2).
Conclusions:
The Rekker calculation and the HPLC method differ more than 0.3 log units. HPLC is more accurate. Therefore that Pow is reported. test substance major component: Pow 2.8*102 (log Pow 2.4) and for the 2 impurities >1% Pow 2.9*101 (log Pow 1.5) and Pow 9.2*102 (log Pow 3.0) at 22 ± 0.5 °C and pH neutral.
Executive summary:

Test substance major component: Pow2.8*102(log Pow2.4) and for the 2 impurities >1% Pow2.9*101(log Pow1.5) and Pow9.2*102(log Pow3.0) at 22 ± 0.5 °C and pH neutral.

Description of key information

Test substance major component: Pow2.8*102(log Pow2.4) at 22 ± 0.5 °C and pH neutral.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.4
at the temperature of:
22 °C

Additional information