Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 607-277-2 | CAS number: 23825-05-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 02 January 2018 - 17 January 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:
- 2-[10-(acetyloxy)-9a,11a-dimethyl-7-oxo-3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate
- EC Number:
- 607-277-2
- Cas Number:
- 23825-05-0
- Molecular formula:
- C25H30O6
- IUPAC Name:
- 2-[10-(acetyloxy)-9a,11a-dimethyl-7-oxo-3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Appearance: Off-white powder
- Storage condition of test material: 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:
- 2.8
- Temp.:
- 20 °C
- Remarks on result:
- other: Unbuffered mobile phase.
- Type:
- Pow
- Partition coefficient:
- 670
- Temp.:
- 20 °C
- Remarks on result:
- other: Unbuffered mobile phase.
- Details on results:
- - Retention times of reference items used for calibration: see table below;
- Details of fitted regression line: log k' = 0.475 log Pow – 0.680 (r = 0.998, n=12);
- Graph of regression line: see illustration
- 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) |
0.686 |
0.670 |
0.678 |
|
|
Benzylalcohol |
1.176 |
1.115 |
|
1.1 |
|
Nitrobenzene |
1.765 |
1.668 |
|
1.9 |
|
Toluene |
3.950 |
3.726 |
|
2.7 |
|
1,4-Dichlorobenzene |
6.687 |
6.330 |
|
3.4 |
|
Biphenyl |
11.686 |
11.146 |
|
4.0 |
|
Dibenzyl |
27.791 |
26.567 |
|
4.8 |
|
Test item – peak |
3.789 |
3.792 |
3.791 |
2.8 |
6.7E2 |
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 2.8. Pow= 670.
- 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 (at ca. 20°C) in the range of 1.1 and 4.8 were used. Duplicate injections of unretained substance, reference items and test item in an UPLC-MS/MS system. The mobile phase was 60/40 (v/v) methanol/water and the wavelength of detection was 210 nm.
Each chromatogram of the test item showed one substance peak. The corresponding log Pow was calculated from the regression line.
The log Pow of the substance at neutral pH and ca. 20°C was determined to be 2.8. Pow= 670.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
