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EC number: 700-054-1 | CAS number: 70905-68-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: The study was carried out in compliance with the Directive 92/69/EEC, Part A.8 "Partition coefficient", 1992.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 000
- Report date:
- 2000
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Swiss Federal Department of the Interior
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (1S,4R,6R)-1-[(3E)-5-hydroxy-3-methylpent-3-en-1-yn-1-yl]-2,2,6-trimethylcyclohexane-1,4-diol
- EC Number:
- 700-054-1
- Cas Number:
- 70905-68-9
- Molecular formula:
- C15H24O3
- IUPAC Name:
- (1S,4R,6R)-1-[(3E)-5-hydroxy-3-methylpent-3-en-1-yn-1-yl]-2,2,6-trimethylcyclohexane-1,4-diol
- Reference substance name:
- (1S,4R,6R)-1-[(E)-5-Hydroxy-3-methyl-3-penten-1-ynyl]-2,2,6-trimethyl-1,4-cyclohexanediole
- IUPAC Name:
- (1S,4R,6R)-1-[(E)-5-Hydroxy-3-methyl-3-penten-1-ynyl]-2,2,6-trimethyl-1,4-cyclohexanediole
- Details on test material:
- Name of test material (as cited in study report): Triol
- Physical state: white solid
- Analytical purity: 99.5 % (LC), 99.8 % (DSC)
- Lot/batch No.: 6262/ZTN/03/N/08/001/003
- Expiration date of the lot/batch: 1 December 2000
- Stability under test conditions: not specified in water
- Storage condition of test material: in refridgerator at 4 +/- 3 °C, protected from sunlight
- Other:
Constituent 1
Constituent 2
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 0.5
- Temp.:
- 20 °C
- pH:
- ca. 6 - <= 8
Any other information on results incl. tables
Determination of the partition coefficient (n-Octanol/water) of Triol.
Number of anlyses |
Mean retention time (min) |
k |
log k |
log Pow |
|
Formamide |
2 |
2.15 |
- |
- |
- |
Reference substances |
|||||
4-Acetylpyridine |
6 |
3.87 |
0.80 |
-0.10 |
0.5 |
Acetanilide |
6 |
4.37 |
1.03 |
0.01 |
1.0 |
Benzonitrile |
6 |
10.87 |
4.06 |
0.61 |
1.6 |
Nitrobenzene |
6 |
15.58 |
6.25 |
0.80 |
1.9 |
Anisole |
6 |
19.86 |
8.24 |
0.92 |
2.1 |
Toluole |
6 |
41.95 |
18.51 |
1.27 |
2.7 |
Test article |
3 |
3.50 |
0.63 |
-0.20 |
0.5 |
Linear regression |
slope = y-axis intercept = coefficient of regression = |
0.666 -0.504 0.989 |
|||
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient (n-Octanol/water) of Triol was determined to be: log Pow = 0.5, using the HPLC method.
- Executive summary:
The determination of the partition coefficient (n-Octanol/water) of Triol was performed according to the Directive 92/69/EEC, Part A.8, 1992, and the OECD Guideline No. 117, using the HPLC method.
Six standard solutions were selected exhibiting a range of log Pow values between 0.5 and 2.7.
The test item solution was injected three times and the reference solutions were injected six times. The log Pow was calculated using a regression curve (log k' vs. log Pow) and was found to be 0.5.
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