Registration Dossier
Registration Dossier
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EC number: 219-706-7 | CAS number: 2503-56-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 04 Jul 2017 to 20 October 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 5-methyl-s-triazolo[1,5-a]pyrimidin-7-ol
- EC Number:
- 219-706-7
- EC Name:
- 5-methyl-s-triazolo[1,5-a]pyrimidin-7-ol
- Cas Number:
- 2503-56-2
- Molecular formula:
- C6H6N4O
- IUPAC Name:
- 5-methyl-s-triazolo[1,5-a]pyrimidin-7-ol
- Test material form:
- solid: particulate/powder
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.044
- Temp.:
- 19 °C
- pH:
- 7.1
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.4
- Temp.:
- 19 °C
- pH:
- 7.1
- Details on results:
- Rekker calculation method (PrologP 6.0, module in Pallas 3.0) gave a logKow of -1.4
Perrin calculation for pKa (substance is a zwitterion)
Acidic 6-HYDROXY-PYRIMIDINE_2 pKa 0.56
Basic 1,2,4-TRIAZOLE pKa 2.1
Based on this the pH of the test system was set at 7
Any other information on results incl. tables
Powof the Test Item
Ratio |
Analyzed concentration |
Pow |
log Pow |
pH |
||
n-octanol |
water |
individual |
mean |
|||
1:1 |
0.00753 |
0.169 |
4.5´10-2 |
4.4´10-2 |
-1.4 |
7.1 |
|
0.00741 |
0.169 |
4.4´10-2 |
|
-1.4 |
7.1 |
1:2 |
0.00581 |
0.132 |
4.4´10-2 |
4.5´10-2 |
-1.4 |
7.1 |
|
0.00579 |
0.128 |
4.5´10-2 |
|
-1.3 |
7.1 |
2:1 |
0.0106 |
0.236 |
4.5´10-2 |
4.5´10-2 |
-1.3 |
7.1 |
|
0.0105 |
0.238 |
4.4´10-2 |
|
-1.4 |
7.1 |
Mean |
4.4´10-2 |
|
-1.4 |
|
||
Standard deviation |
5.6´10-4 |
|
|
|
||
Applicant's summary and conclusion
- Conclusions:
- The logPow of the substance is -1.4
- Executive summary:
Using the flask method (at pH 7) the logPow of the substance is calculated to be -1.4 .
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