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EC number: 926-197-1 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 24 August 2015-17 November 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP-compliant study in accordance with EC A.8 and OECD 107.
Data source
Referenceopen allclose all
- Reference Type:
- other: study amendment
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- (2008)
- 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:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 5-[(S)-4-Carboxy-4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-butyrylamino]-2-nitro-benzoic acid
- EC Number:
- 926-197-1
- Cas Number:
- 2561176-48-3
- Molecular formula:
- C20 H15 N3 O9
- IUPAC Name:
- 5-[(S)-4-Carboxy-4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-butyrylamino]-2-nitro-benzoic acid
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
- Details on test material:
- - Name (as cited in study report): P-Glupa-C
- Appearance: yellow powder
- Storage conditions: at room temperature
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- 47
- Temp.:
- 20 °C
- pH:
- 1
- Remarks on result:
- other: Mean value (n=6). Standard deviation: 0.37
- Type:
- log Pow
- Partition coefficient:
- 1.7
- Temp.:
- 20 °C
- pH:
- 1
- Remarks on result:
- other: Mean value (n=6)
- Type:
- Pow
- Partition coefficient:
- < 0.004
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: highest value
- Type:
- log Pow
- Partition coefficient:
- < -2.4
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: highest value
- Details on results:
SHAKE FLASK AT PH 1
- The analysed concentration of the stock solution was 0.0519 g/L.
- The nominal quantity in each test sample was 0.104 mg.
- The quantity analysed in each test sample ranged from 0.105 to 0.106 mg.
- The recovery ranged from 101% to102%.
- The log Pow values were within the criterion range of ± 0.3 log units.
- No test substance was detected in the pretreated phases from the blank test sample.
SHAKE FLASK AT PH 7
- The analysed concentration of the stock solution was 0.0342 g/L.
- The nominal quantity in each test sample was 0.0685 mg. All recoveries determined with this value approximated 150%. Recoveries calculated with the nominal concentration of te stock solution (i.e. 0.0502 g/L), however, were approximately 100%. The recovery ranged from 100% to 102%. Therefore it was concluded that the concentration of the stock solution was underestimated and results were accepted.
- The quantity analysed in each test sample ranged from 0.101 mg to 0.102 mg.
- The log Pow values were within the criterion range of ± 0.3 log units.
- No test substance was detected in the pretreated phases from the blank test sample.
- As the results were smaller-than values, the highest log Pow and corresponding Pow value rather than the mean is reported. Due to this the standard deviation was not applicable.
Any other information on results incl. tables
Table: Shake-flask at pH 1
Ratio |
Analysed concentration |
Pow |
log Pow |
pH |
||
n-octanol |
water |
individual |
mean |
|||
|
|
|
|
|
|
|
1:1 |
0.0171 |
0.000362 |
4.7E01 |
4.7E01 |
1.7 |
1.0 |
|
0.0172 |
0.000369 |
4.7E01 |
|
1.7 |
1.0 |
|
|
|
|
|
|
|
1:2 |
0.0252 |
0.000540 |
4.7E01 |
4.7E01 |
1.7 |
1.0 |
|
0.0252 |
0.000535 |
4.7E01 |
|
1.7 |
1.0 |
|
|
|
|
|
|
|
2:1 |
0.0131 |
0.000283 |
4.6E01 |
4.6E01 |
1.7 |
1.0 |
|
0.0131 |
0.000280 |
4.7E01 |
|
1.7 |
1.0 |
|
|
|
|
|
|
|
Table: Shake-flask at pH 7
Ratio |
Analysed concentration |
Pow |
log Pow |
pH |
||
n-octanol |
water |
individual |
mean |
|||
|
|
|
|
|
|
|
1:1 |
< 0.000048 |
0.0167 |
< 2.8E-03 |
< 2.8 E-03 |
< -2.5 |
6.9 |
|
< 0.000048 |
0.0168 |
< 2.8E-03 |
|
< -2.5 |
6.9 |
|
|
|
|
|
|
|
1:2 |
< 0.000048 |
0.0126 |
< 3.8E-03 |
< 3.8 E-03 |
< -2.4 |
6.9 |
|
< 0.000048 |
0.0126 |
< 3.8E-03 |
|
< -2.4 |
6.9 |
|
|
|
|
|
|
|
2:1 |
< 0.000048 |
0.0252 |
< 1.9E-03 |
< 1.9 E-03 |
< -2.7 |
6.9 |
|
< 0.000048 |
0.0255 |
< 1.9E-03 |
|
< -2.7 |
6.9 |
|
|
|
|
|
|
|
1No response of the test substance was observed in the n-octanol samples. The analysed concentrations were determined using the nominal concentration of the lowest calibration standard, weight of the sample and the dilution factor.
Applicant's summary and conclusion
- Conclusions:
- Using the shake-flask method in accordance with EC A.8, OECD 107 and EPA OPPTS 830.7550 and in compliance with GLP, the log Pow of P-Glupa-C at 20°C and pH 1 has been determined as 1.7. The log Pow of P-Glupa-C at 20°C and pH 7 has been determined as < -2.4.
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