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EC number: 608-945-6 | CAS number: 340-90-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 02 June 2015-18 August 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- GLP-compliant study in accordance with EC A.8 and OECD 107.
Data source
Reference
- 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:
- (2S)-2-(1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PENTANEDIOIC ACID
- EC Number:
- 608-945-6
- Cas Number:
- 340-90-9
- Molecular formula:
- C13H11NO6
- IUPAC Name:
- (2S)-2-(1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PENTANEDIOIC ACID
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
- Details on test material:
- - Name (as cited in study report): Phthalyl-L-Glu
- Appearance: white powder
- Storage conditions: room temperature
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- 7.1
- Temp.:
- 20 °C
- pH:
- 1
- Remarks on result:
- other: Mean value (n=6). Standard deviation: 0.43
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.9
- Temp.:
- 20 °C
- pH:
- 1
- Type:
- Pow
- Partition coefficient:
- 0
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Mean value (n=6). Standard deviation: 0.000018.
- Key result
- Type:
- log Pow
- Partition coefficient:
- -4.2
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
SHAKE FLASK AT PH 1
- The analysed concentration of the stock solution was 4.78 mg/mL.
- The nominal quantity in each test sample was 9.6 mg.
- The quantity analysed in each test sample ranged from 9.52 mg to 9.92 mg.
- The recovery ranged from 100% to104%.
- 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 4.89 mg/mL.
- The nominal quantity in each test sample was 9.8 mg.
- The quantity analysed in each test sample ranged from 9.92 mg to 10.5 mg.
- The recovery ranged from 101% to107%.
- 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.
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 |
1.42 |
0.187 |
7.6 |
7.6 |
0.9 |
1.2 |
|
1.45 |
0.190 |
7.7 |
|
0.9 |
1.1 |
|
|
|
|
|
|
|
1:2 |
1.86 |
0.272 |
6.8 |
6.8 |
0.8 |
1.1 |
|
1.84 |
0.271 |
6.8 |
|
0.8 |
1.1 |
|
|
|
|
|
|
|
2:1 |
1.16 |
0.162 |
7.2 |
6.9 |
0.9 |
1.1 |
|
1.13 |
0.169 |
6.7 |
|
0.8 |
1.1 |
|
|
|
|
|
|
|
Table: Shake-flask at pH 7
Ratio |
Analysed concentration |
Pow |
log Pow |
pH |
||
n-octanol |
water |
individual |
mean |
|||
|
|
|
|
|
|
|
1:1 |
1.21 E-04 |
1.67 |
7.3E-05 |
7.5 E-05 |
-4.1 |
6.9 |
|
1.29 E-04 |
1.66 |
7.8E-05 |
|
-4.1 |
6.9 |
|
|
|
|
|
|
|
1:2 |
1.01 E-04 |
1.29 |
7.8E-05 |
7.6 E-05 |
-4.1 |
7.0 |
|
9.68 E-05 |
1.31 |
7.4E-05 |
|
-4.1 |
7.0 |
|
|
|
|
|
|
|
2:1 |
7.76E-05 |
2.48 |
3.1E-05 |
4.4 E-05 |
-4.5 |
6.8 |
|
1.44 E-04 |
2.52 |
5.7E-05 |
|
-4.2 |
6.8 |
|
|
|
|
|
|
|
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 Phthalyl-L-Glu at 20°C and pH 1 has been determined as 0.9. The log Pow of Phthalyl-L-Glu at 20°C and pH 7 has been determined as -4.2.
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