Registration Dossier
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EC number: 253-149-0 | CAS number: 36653-82-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Test is comparable to OECD guideline with some experimental differences and was not conducted to GLP.
- Principles of method if other than guideline:
- Method: other (measured): Reverse-phase HPLC with mass spectrometry
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.65
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2010-10-09
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Test procedure in accordance with national standard methods (ASTM) without GLP.
- Qualifier:
- according to guideline
- Guideline:
- other: ASTM E 1147
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.7
- Remarks on result:
- other: The temperature of the measurement is not reported.
- Executive summary:
Hexadecan-1-ol was determined according ASTM E 1147 . The partition coefficient was determined to be logPow 6.7.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2009-04-30
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: 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
- Type:
- log Pow
- Partition coefficient:
- 7.3
- Temp.:
- 23 °C
- pH:
- 7.1
- Executive summary:
Hexadecan-1-ol was determined according OECD Guideline 117. The partition coefficient was determined to be logPow 7.3 at 23 °C and a pH of 7.1.
Referenceopen allclose all
Measurement
Log Kow: 6.7
Calibration
For calibration 20 -30 mg of the reference samples and of thio urea (dead time determination) are weighed into a 100 ml volumetric flask and filled up to 100 ml of a methanol-water mixture (80:20). This calibration mixture (L090443) is then analysed by the reported chromatographic conditions.
| substances | log Pow | retention time (min.) | capacity factor k | log k |
| phenylbenzoate | 3.6 | 2.13 | 0.593 | -0.23 |
| diphenyl ether | 4.2 | 2.63 | 0.964 | -0.02 |
| dibenzyl | 4.8 | 3.90 | 1.913 | 0.28 |
| flouranthene | 5.1 | 4.86 | 2.633 | 0.42 |
| triphenylamine | 5.7 | 6.07 | 3.538 | 0.55 |
correlation log k and Pow
slope:2.52
axis intercept:4.17
correlation coefficient:0.991
Measurement
200 -300 mg of the test sample are weighed into a 100 ml volumetric flask and filled up to 100 ml with methanol.
retention time (minutes) for C16:25.36
peak area for C16:73668
capacity factor for C16:17.95
log k for C16:1.25
log POW for C16:7.3
retention time (minutes) for C18:56.55
peak area for C18:192267
capacity factor k for C18:41.26
log k for C18:1.62
log POW for C18:8.2
Description of key information
The octanol-water partition coefficient of hexadecan-1-ol (log Kow) is 6.7.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.7
Additional information
The log partition coefficient of 6.7 was determined in a reliable study.
It is supported by a value of 6.65, taken from a reliable and definitive reference source for partitioning data (Burkhard et al., 1985).
The value 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.
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