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EC number: 215-947-7 | CAS number: 1458-18-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 15 February 2013 - 03 May 2013
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
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 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- (2004)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- (1996)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate
- EC Number:
- 215-947-7
- EC Name:
- Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate
- Cas Number:
- 1458-18-0
- Molecular formula:
- C6H5Cl2N3O2
- IUPAC Name:
- methyl 3-amino-5,6-dichloropyrazine-2-carboxylate
- Test material form:
- solid: particulate/powder
- Details on test material:
- Identification: Amiloride Compound 7
Molecular formula: C6H5Cl2N3O2
Molecular weight: 222.03
CAS Number:1458-18-0
Description: Tan powder
Batch: 206-2
Purity/Composition: 99.7 area%
Test substance storage: In refrigerator (2-8°C) protected from light, desiccated
Stability under storage conditions: Stable
Expiry date: 11 May 2014 (Retest date)
Constituent 1
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 2.2
- Temp.:
- 35 °C
- Remarks on result:
- other: Peak 1 (Peak area of 99%). Pow 1.4E02. Non-buffered mobile phase.
- Type:
- log Pow
- Partition coefficient:
- <= 1.9
- Temp.:
- 35 °C
- Remarks on result:
- other: Sum of 11 peaks (1% total peak area). Non-buffered mobile phase.
- Details on results:
- In the HPLC chromatogram of the test substance, one major (99% area) and 11 small peaks (total peak area 1%) were observed. See table below.
Any other information on results incl. tables
Results HPLC method
Substance |
tr,1 [min] |
tr,2 [min] |
mean tr (n=2) |
log Pow |
Pow |
Area % |
|
|
|
|
|
|
|
Formamide (t0) |
0.569 |
0.568 |
0.569 |
|
|
|
|
|
|
|
|
|
|
Ethylmethylketone |
0.892 |
0.895 |
|
0.3 |
|
|
Nitrobenzene |
3.961 |
3.961 |
|
1.9 |
|
|
Toluene |
13.712 |
13.723 |
|
2.7 |
|
|
Bromobenzene |
18.211 |
18.229 |
|
3.0 |
|
|
1,4-Dichlorobenzene |
35.477 |
35.496 |
|
3.4 |
|
|
Biphenyl |
102.454 |
102.450 |
|
4.0 |
|
|
|
|
|
|
|
|
|
Test substance peak 1 |
0.796 |
0.788 |
0.792 |
< 0.30 |
< 2.0 |
0.056 |
Test substance peak 2 |
0.840 |
0.839 |
0.840 |
< 0.30 |
< 2.0 |
0.11 |
Test substance peak 3 |
0.981 |
0.981 |
0.981 |
0.49 |
3.1 |
0.51 |
Test substance peak 4 |
1.087 |
1.071 |
1.079 |
0.63 |
4.2 |
0.038 |
Test substance peak 5 |
1.153 |
1.148 |
1.151 |
0.71 |
5.2 |
0.023 |
Test substance peak 6 |
1.512 |
1.511 |
1.512 |
1.0 |
1.1E01 |
0.012 |
Test substance peak 7 |
1.968 |
1.968 |
1.968 |
1.3 |
1.9E01 |
0.25 |
Test substance peak 8 |
2.151 |
2.149 |
2.150 |
1.4 |
2.3E01 |
0.0059 |
Test substance peak 9 |
2.237 |
2.239 |
2.238 |
1.4 |
2.5E01 |
0.0093 |
Test substance peak 10 |
2.543 |
2.542 |
2.543 |
1.5 |
3.2E01 |
0.065 |
Test substance peak 11 |
4.311 |
4.306 |
4.309 |
1.9 |
8.3E01 |
0.11 |
Test substance peak 12 |
5.981 |
5.974 |
5.978 |
2.2 |
1.4E02 |
99 |
Remark: log Pow values for the reference substances are according to OECD 117.
Applicant's summary and conclusion
- Conclusions:
- The log Pow of Amiloride Compound 7 was determined to be 2.2 using the HPLC method (GLP-compliant study in accordance with EC A.8, OECD 117 and EPA OPPTS 830.7570).
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