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EC number: 608-630-3 | CAS number: 31528-46-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 11 December 2017 - 01 February 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: EU method A.24 (Partition coefficient (n-octanol / water), HPLC method)
- Version / remarks:
- 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (1R,3aS,3bR,9aR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- EC Number:
- 608-630-3
- Cas Number:
- 31528-46-8
- Molecular formula:
- C20H24O2
- IUPAC Name:
- (1R,3aS,3bR,9aR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- Test material form:
- solid: particulate/powder
- Details on test material:
- Appearance: Off-white powder
Test item storage: At room temperature
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.6
- Temp.:
- 20 °C
- Remarks on result:
- other: Unbuffered mobile phase
- Key result
- Type:
- Pow
- Partition coefficient:
- 410
- Temp.:
- 20 °C
- Remarks on result:
- other: Unbuffered mobile phase
- Details on results:
- - Retention times of reference substances used for calibration: see table below.
- Details of fitted regression line: log k' = 0.384 x log Pow – 0.921 (r = 0.996, n=12).
- Chromatogram and graph of regression line attached.
- The chromatogram of the test item showed one substance peak.
- Average retention data for the test item: see table below.
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.
Any other information on results incl. tables
Table: Results Partition coefficient n-octanol-water (HPLC method)
Substance |
Retention time (min) |
log Pow |
Pow |
||
tr,1 |
tr,2 |
mean |
|||
Formamide (t0) |
0.573 |
0.578 |
0.576 |
|
|
2-Butanone |
0.669 |
0.673 |
|
0.3 |
|
Benzylalcohol |
0.744 |
0.744 |
|
1.1 |
|
Nitrobenzene |
0.917 |
0.918 |
|
1.9 |
|
Toluene |
1.467 |
1.469 |
|
2.7 |
|
Bromobenzene |
1.525 |
1.528 |
|
3.0 |
|
1,4-Dichlorobenzene |
1.897 |
1.899 |
|
3.4 |
|
Test item |
1.265 |
1.269 |
1.267 |
2.6 |
410 |
Remark: the log Pow values of the reference items are as mentioned in OECD TG 117.
Applicant's summary and conclusion
- Conclusions:
- The log Pow of the substance at neutral pH and ca. 20°C was determined to be 2.6. Pow = 410.
- Executive summary:
The partition coefficient (n-octanol/water) of the substance was determined using the HPLC method. The study was performed in accordance with EC A.8, OECD 117 and OPPTS 830.7570 and in compliance with GLP. Formamide was used as unretained substance. For the construction of the regression line, 6 references substances with known log Pow values ranging from 0.67 to 1.9 (at ca. 20°C) were used.
Duplicate injections of unretained substance, reference substances and test item were made into an UPLC-UV system. The mobile phase was 75/25 (v/v) methanol/water and the wavelength of detection was 210 nm for reference substances and 287 nm for the test item. Each chromatogram of the test item showed one substance peak. The corresponding log Pow was calculated from the reference substance regression line. The Pow and log Pow values of the test item at neutral pH were 410 and 2.6, respectively.
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