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EC number: 700-103-7 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2015
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- reaction mass of (2S,5R)-2-tert-butyl-5-methyl-2-propyl-2,5-dihydrofuran and (2S,5S)-2-tert-butyl-5-methyl-2-propyl-2,5-dihydrofuran
- EC Number:
- 700-103-7
- Molecular formula:
- C12H22O
- IUPAC Name:
- reaction mass of (2S,5R)-2-tert-butyl-5-methyl-2-propyl-2,5-dihydrofuran and (2S,5S)-2-tert-butyl-5-methyl-2-propyl-2,5-dihydrofuran
- Test material form:
- other: liquid
- Details on test material:
- Batch VE00103699
Purity 98.9%
Expiration date January 21, 2016
Constituent 1
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 4.3
- Temp.:
- 25 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 4.2
- Temp.:
- 35 °C
- pH:
- 7
Any other information on results incl. tables
In the condidtions of the test, the chromatograms of Cassyrane show two peaks at the average retention times
of 10.62 minutes (47% relative peak area), corresponding to a partition coefficient (log value) of 4.2 and 11.15
minutes (53.0% relative peak area) , corresponding to a partition coefficient (log value) of 4.3.
REFERENCE SUBSTANCES |
log Pow |
tR1 |
tR2 |
tRm |
k |
log k |
Thiourea |
|
2.093 |
2.093 |
2.09 |
|
|
Benzyl alcohol |
1.1 |
2.565 |
2.565 |
2.57 |
0.226 |
-0.647 |
Benzene |
2.1 |
3.835 |
3.835 |
3.84 |
0.832 |
-0.080 |
Toluene |
2.7 |
4.860 |
4.861 |
4.86 |
1.322 |
0.121 |
1,4-Dichlorbenzene |
3.4 |
6.081 |
6.082 |
6.08 |
1.906 |
0.280 |
Cumene |
3.7 |
7.460 |
7.462 |
7.46 |
2.565 |
0.409 |
Phenanthren |
4.5 |
11.359 |
11.362 |
11.36 |
4.428 |
0.646 |
Applicant's summary and conclusion
- Conclusions:
- Partition Coefficients n-octanol/water of Cassyrane: Log Pow=4.2 and 4.3.
The results of this study clearly demonstrate that the retention time of the two Peaks of CASSYRANE are less than that of the reference substance Penanthrene, which has a certified logPow of 4.5. The logPow value for Peak 1 and Peak 2 of CASSYRANE are, respectively, 4.2 and 4.3.
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