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EC number: 227-047-1 | CAS number: 5619-04-5
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 17 June 2014-07 September 2014
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP-compliant study in accordance with EC A.8, OECD 107 and EPA OPPTS 830.7550.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 014
- Report date:
- 2014
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:
- Methyl DL-serinate hydrochloride
- EC Number:
- 227-047-1
- EC Name:
- Methyl DL-serinate hydrochloride
- Cas Number:
- 5619-04-5
- Molecular formula:
- C4H9NO3.ClH
- IUPAC Name:
- methyl 2-amino-3-hydroxypropanoate hydrochloride
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
- Details on test material:
- - Name of test material (as cited in study report): DL-serine Methylester HCl
- Molecular formula: C4H9NO3.HCl
- Molecular weight: 155.58 g/mol
- Description: White crystalline powder
- Storage condition of test material: At room temperature in the dark
- Expiration date of the lot/batch: 14 September 2014
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- 0.011
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: n=6. Standard deviation: 2.5E-04
- Type:
- log Pow
- Partition coefficient:
- -2
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- The log Pow values were within the criterion range of ± 0.3 log units (see table below). Based on this, the Pow and log Pow of the test substance are given as the mean value of all measurements.
Any other information on results incl. tables
Results Shake-flask method
Ratio |
Analysed concentration |
Pow |
log Pow |
pH |
||
n-octanol |
buffer pH 7 |
individual |
mean |
|||
|
|
|
|
|
|
|
1:1 |
0.0101 |
0.891 |
1.1 E-02 |
1.1 E-02 |
-1.9 |
7.1 |
|
0.0102 |
0.919 |
1.1 E-02 |
|
-2.0 |
7.1 |
1:2 |
0.00752 |
0.676 |
1.1 E-02 |
1.1 E-02 |
-2.0 |
7.1 |
|
0.00764 |
0.703 |
1.1 E-02 |
|
-2.0 |
7.1 |
2:1 |
0.0152 |
1.37 |
1.1 E-02 |
1.1 E-02 |
-2.0 |
7.1 |
|
0.0149 |
1.40 |
1.1 E-02 |
|
-2.0 |
7.1 |
A small response at the retention time of the test substance was observed in the chromatogram of the pretreated samples from the blank. The maximum contribution based on peak area for the aqueous phases was 0.081% and 0.43% for the n-octanol phases. Therefore no correction was applied on the samples.
Applicant's summary and conclusion
- Conclusions:
- In a GLP-compliant study in accordance with EC A.8, OECD 107 and EPA OPPTS 830.7550 using the shake-flask method, the log Pow of the substance at pH 7 and 20°C has been determined as -2.0.
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