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Registration Dossier
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EC number: 814-350-4 | CAS number: 1352917-66-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 12 Oct 2017 - 30 Nov 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Cross-reference
- Reason / purpose for cross-reference:
- reference to other 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:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium (2R)-(2-chlorophenyl)(hydroxy)acetate
- EC Number:
- 814-350-4
- Cas Number:
- 1352917-66-8
- Molecular formula:
- C22 H28 N Cl O4
- IUPAC Name:
- (2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium (2R)-(2-chlorophenyl)(hydroxy)acetate
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Appearance: White powder
- Storage condition of test material: At room temperature
Constituent 1
Study design
- Analytical method:
- other: UPLC-UV
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.5
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: anionic part of the test item
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.2
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: cationic part of the test item
- Details on results:
- Anionic part of the test item:
- Concentration analysed in the stock solution was 4.99 g/L.
- Nominal quantity of the substance in each test sample: 10.0 mg.
- Recovery (range) for the test samples: 92% - 104%.
- The log Pow values were within the criterion range of ± 0.3 log units (see table below)
Cationic part of the test item:
- Concentration analysed in the stock solution was 4.87 g/L.
- Nominal quantity of the substance in each test sample: 9.73 mg.
- Recovery (range) for the test samples: 95% - 103%.
- The log Pow values were within the criterion range of ± 0.3 log units (see table below)
Any other information on results incl. tables
Table: Shake-flask results (anionic part of the test item):
Ratio |
Analyzed test item concentration |
Pow |
log Pow |
pH |
||
n-octanol |
buffer pH7 |
individual |
mean |
|||
1:1 |
0.354 |
1.32 |
2.7 x 10-1 |
2.7 x 10-1 |
-0.6 |
6.8 |
|
0.372 |
1.32 |
2.8 x 10-1 |
|
-0.6 |
6.8 |
1:2 |
0.310 |
1.06 |
2.9 x 10-1 |
2.9 x 10-1 |
-0.5 |
6.9 |
|
0.320 |
1.14 |
2.8 x 10-1 |
|
-0.5 |
6.9 |
2:1 |
0.458 |
1.56 |
2.9 x 10-1 |
3.0 x 10-1 |
-0.5 |
6.7 |
|
0.442 |
1.40 |
3.2 x 10-1 |
|
-0.5 |
6.7 |
Mean |
2.9 x 10-1 |
|
-0.5 |
|
||
Standard deviation |
1.6 x 10-2 |
|
|
|
||
Table: Shake-flask results (cationic part of the test item):
Ratio |
Analyzed test item concentration |
Pow |
log Pow |
pH |
||
n-octanol |
buffer pH7 |
individual |
mean |
|||
1:1 |
0.951 |
0.666 |
1.4 |
1.4 |
0.2 |
6.8 |
|
0.955 |
0.671 |
1.4 |
|
0.2 |
6.8 |
1:2 |
1.06 |
0.662 |
1.6 |
1.6 |
0.2 |
6.9 |
|
1.08 |
0.714 |
1.5 |
|
0.2 |
6.9 |
2:1 |
0.892 |
0.632 |
1.4 |
1.4 |
0.1 |
6.7 |
|
0.861 |
0.587 |
1.5 |
|
0.2 |
6.7 |
Mean |
1.5 |
|
0.2 |
|
||
Standard deviation |
7.3 x 10-2 |
|
|
|
||
Applicant's summary and conclusion
- Conclusions:
- The log Pow at pH 7 and 20°C was determined to be -0.5 for the anionic part and 0.2 for the cationic part of the substance.
- Executive summary:
The log Pow of the anionic and cationic part of the substance was determined using the shake-flask method in a GLP study according to EC A.8, OECD 107 and OPPTS 830.7550. Quantitative analysis was performed by UPLC-UV. The log Pow at pH 7 and 20°C was determined to be -0.5 for the anionic part and 0.2 for the cationic part of the substance.
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