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EC number: 203-867-5 | CAS number: 111-41-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 25 March 2020 - 14 May 2020
- 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:
- 2 020
- Report date:
- 2020
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:
- 2-(2-aminoethylamino)ethanol
- EC Number:
- 203-867-5
- EC Name:
- 2-(2-aminoethylamino)ethanol
- Cas Number:
- 111-41-1
- Molecular formula:
- C4H12N2O
- IUPAC Name:
- 2-[(2-aminoethyl)amino]ethan-1-ol
- Test material form:
- liquid: viscous
- Details on test material:
- Physical Description: Colourless viscous liquid
Purity/Composition correction factor: No correction factor require
Storage Conditions: At room temperature protected from light container flushed with nitrogen
Test item handling: Use amber glassware or wrap container in aluminum foil
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2.2
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.006
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.6
- Temp.:
- 20 °C
- pH:
- 11
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.025
- Temp.:
- 20 °C
- pH:
- 11
- Details on results:
- pH 7
- Concentration analysed in the stock solution was 2.29 g/L.
- Nominal quantity of the substance in each test sample: 4.57 mg.
- Recovery (range) for the test samples: 107% - 114%.
- The log Pow values were within the criterion range of ± 0.3 log units (see table below)
pH 11
- Concentration analysed in the stock solution was 2.27 g/L.
- Nominal quantity of the substance in each test sample: 4.53 mg.
- Recovery (range) for the test samples: 100% - 108%.
- 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: pH 7
Ratio n-octanol : buffer pH 7 [v:v] |
Analyzed concentration |
Pow |
log Pow |
pH |
||
|
n-octanol [g/L] |
buffer pH 7 [g/L] |
Individual |
Mean |
||
1 : 1
1 : 2
2 : 1 |
0.00479 0.00471 0.00099* 0.00099* 0.0128 0.0135 |
0.867 0.819 0.624 0.639 1.21 1.19 |
5.5E-3 5.7E-3 1.6E-3 1.6E-3 1.1E-2 1.1E-2 |
6.1E-3 |
|
7.1 7.1 7.1 7.1 7.1 7.1 |
Mean Standard deviation |
6.1E-3 4.2E-3 |
|
-2.2 |
|
||
*Estimated value calculated by extrapolation of the calibration curve
Table: Shake-flask results: pH11
Ratio n-octanol : buffer pH 11 [v:v] |
Analyzed concentration |
Pow |
log Pow |
pH |
||
|
n-octanol [g/L] |
buffer pH 11 [g/L] |
Individual |
Mean |
||
1 : 1
1 : 2
2 : 1 |
0.0183 0.0182 0.0139 0.0143 0.0320 0.0304 |
0.737 0.796 0.589 0.591 1.08 1.11 |
2.5E-2 2.3E-2 2.4E-2 2.4E-2 3.0E-2 2.7E-2 |
2.5E-2 |
-1.6 -1.6 -1.6 -1.6 -1.6 -1.6 |
11.1 11.1 11.1 11.1 11.1 11.1 |
Mean Standard deviation |
2.5E-2 2.6E-3 |
|
-1.6 |
|
||
Applicant's summary and conclusion
- Conclusions:
- The log Pow of the substance at 20°C and pH 7 was determined to be -2.2.
The log Pow of the substance at 20°C and pH 11 was determined to be -1.6. - Executive summary:
The shake-flask method according to EC A.8, OECD 107 and OPPTS 830.7550 was performed (GLP-study) for the determination of the partition coefficient n-octanol/water. Quantitative analysis was performed by UPLC. The partition coefficient was determined at 20°C and pH 7 obtaining a Pow of 6.1E-3 and log Pow of -2.2, and at pH 11 obtaining a Pow of 2.5E-2 and log Pow of -1.6.
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