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EC number: 615-206-1 | CAS number: 709031-45-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 24 Oct 2017 to 27 Jan 2018
- 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:
- (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide
- EC Number:
- 615-206-1
- Cas Number:
- 709031-45-8
- Molecular formula:
- C6H10N2O.CH4O3S
- IUPAC Name:
- (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide
- Test material form:
- solid
- Details on test material:
- - Appearance: Light tan solid
- Storage conditions: At room temperature protected from light
Constituent 1
- Specific details on test material used for the study:
- All solutions containing the test item were protected from light.
Study design
- Analytical method:
- other: LC-MS for the cation; IC with conductivity detection for the anion
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- < -2.9
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: based on the anion
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.1
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: based on the cation
- Details on results:
- BASED ON ANION
- Concentration analysed in the stock solution was 1.15 g/L.
- Nominal quantity of the substance in each test sample: 2.29 mg.
- Recovery (range) for the test samples: 85% - 129%.
- The log Pow values were within the criterion range of ± 0.3 log units (see table below).
BASED ON CATION
- Concentration analysed in the stock solution was 1.01 g/L.
- Nominal quantity of the substance in each test sample: 2.03 mg.
- Recovery (range) for the test samples: 89% - 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 (based on the response of the cation)
Ratio |
Analyzed concentration |
Pow |
log Pow |
pH |
||
n-octanol |
Buffer pH 7 |
individual |
mean |
|||
1:1 |
0.0240 |
0.301 |
8.0E-2 |
8.1E-2 |
-1.1 |
7.0 |
|
0.0240 |
0.295 |
8.1E-2 |
|
-1.1 |
7.0 |
1:2 |
0.0189 |
0.246 |
7.7E-2 |
7.6E-2 |
-1.1 |
7.0 |
|
0.0189 |
0.250 |
7.5E-2 |
|
-1.1 |
7.0 |
2:1 |
0.0301 |
0.391 |
7.7E-2 |
7.7E-2 |
-1.1 |
7.0 |
|
0.0304 |
0.397 |
7.7E-2 |
|
-1.1 |
7.0 |
Mean |
7.8E-2 |
|
-1.1 |
|
||
Standard deviation |
2.2E-3 |
|
|
|
||
Table: Shake-flask results (based on the response of the anion)
Ratio |
Analyzed concentration |
Pow |
log Pow |
pH |
||
n-octanol |
Buffer pH 7 |
individual |
mean |
|||
1:1 |
<0.00050 |
0.336 |
<1.5E-3 |
<1.5E-3 |
<-2.8 |
7.0 |
|
<0.00050 |
0.324 |
<1.5E-3 |
|
<-2.8 |
7.0 |
1:2 |
<0.00050 |
0.264 |
<1.9E-3 |
<1.6E-3 |
<-2.7 |
7.0 |
|
<0.00050 |
0.370 |
<1.3E-3 |
|
<-2.9 |
7.0 |
2:1 |
<0.00050 |
0.567 |
<8.8E-4 |
<8.3E-4 |
<-3.1 |
6.9 |
|
<0.00050 |
0.646 |
<7.7E-4 |
|
<-3.1 |
6.9 |
Mean |
<1.3E-3 |
|
<-2.9 |
|
||
Standard deviation |
<4.2E-4 |
|
|
|
||
Applicant's summary and conclusion
- Conclusions:
- Based on the anion, the log Pow of the substance at pH 7 and 20°C was determined to be <-2.9.
Based on the cation, the log Pow of the substance at pH 7 and 20°C was determined to be -1.1. - Executive summary:
The log Pow 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. The shake-flask method was performed at pH 7. At pH 7 the substance is in its dissociated form (anion and cation). Quantitative analysis was performed by LC-MS for the cation and by IC with conductivity detection for the anion.
Based on the anion, the partition coefficient Pow at 20°C and pH 7 was determined to be <1.3E-3 (standard deviation of 4.2E-4). Log Pow: <-2.9.
Based on the cation, the partition coefficient Pow at 20°C and pH 7 was determined to be 7.8E-2 (standard deviation of 2.2E-3). Log Pow: -1.1
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