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Physical & Chemical properties

Partition coefficient

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Administrative data

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2009/05/05
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
test procedure in accordance with national standard methods with acceptable restrictions
Remarks:
Test procedure in accordance with national standard methods (OECD) without GLP.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
4.9
Temp.:
25 °C
pH:
ca. 6

Measurement

Sample name Conc. of sample: 30495.02

Solution (mg/ml): 9.4

RT(1): 8.71

K (estimated): 2.3

logK: 0.360

log Pow (4): 4.9

Conclusions:
log Pow of undecan-1-ol: 4.9 at 25 °C
Executive summary:

The log Pow of undecan-1 -ol was determined according to OECD 117.

The log Pow versus log K values of the reference substances (Thymol, Naphthalene, Benzyl benzoate, Bibenzyl, 1 -Dodecanol and Tetradecanol) was plotted (R² = 0.9862). The resulting equation was used to calculate the log Pow of the test substance: log Pow of undecan-1-ol: 4.9 at 25 °C.

Description of key information

The octanol-water partition coefficient of undecan-1-ol (log Kow) is 4.9.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.9
at the temperature of:
20 °C

Additional information

The log partition coefficient of 4.9 was determined in a reliable study.

It is supported by a value of 4.72, taken from a reference source of non assignable reliability. Although the value is of non-assignable reliability in its own right, the result value is supported by the strong correlation in log Kow values across the C6 -24 alcohols Category (refer to the physicochemical Category Report). Using QSAR derived for the Category members, the predicted value of log Kow for undecan-1-ol is 4.73.

The value of 4.72, taken from literature for pure alcohol, is used in exposure modelling.

Discussion of trends in the Category of C6-24 linear and essentially-linear aliphatic alcohols:

As chain length increases, the free energy required for a molecule to dissolve becomes less favourable for larger molecules. The octanol-water partition coefficient increases with molecular weight because each additional -CH2- group makes the octanol phase more preferred over water in terms of relative solvation energy.