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EC number: 680-413-6 | CAS number: 217437-44-0
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- The pKa of the substance was calculated using a (Q)SAR model (pKalc 5.0, module in Pallas 3.0, CompuDrug International) during the log Pow measurement test.
Since no information are available on the reliability (e.d. applicability domain compliance of the evaluated molecule), the results are considered reliable with restriction.
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Reference
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 10 Jul - 17 Aug 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: Ultra Performance Liquid Chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.5
- Temp.:
- 20 °C
- pH:
- ca. 7.8
- Conclusions:
- The octanol/water partition coefficient of the substance has been determined to be log Pow = 2.5 at 20 °C.
Result
The results of the shake flask method are given in tables below.
The analyzed concentration of the stock solution was 0.783 g/L. Based on this the nominal quantity of the test item in the test sample was 1.57 mg. The recoveries were determined according to this value.
The log Pow values were within the criterion of ±0.3 log units. The Pow and log Pow of the test item is given as the mean value of all measurements.
No test item was detected in the pretreated samples from the blank mixture.
Pow of the Test Item
Ratio N-octanol : water [v:v] |
Analyzed concentration |
Pow |
log Pow |
pH |
||
n-octanol [g/L] |
Water [g/L] |
individual |
mean |
|||
1:1
1:2
2:1 |
0.230 0.222 0.337 0.336 0.171 0.173 |
0.000734 0.000728 0.00111 0.00110 0.000546 0.000564 |
3.1E2 3.0E2 3.0E2 3.1E2 3.1E2 3.1E2 |
3.1E2
3.0E2
3.1E2 |
2.5 2.5 2.5 2.5 2.5 2.5 |
7.8 7.9 7.9 7.9 7.8 7.6 |
Mean Standard deviation |
3.1E2 4.5 |
|
2.5 |
|
||
Recoveries
Ratio n-octanol : water [v:v] |
Analyzed quantity |
Recovery
[%] |
||
n-octanol [mg] |
water [mg] |
total [mg] |
||
1:1
1:2
2:1
|
1.38 1.33 1.35 1.34 1.37 1.38 |
0.00441 0.00437 0.00891 0.00881 0.00219 0.00226 |
1.38 1.34 1.36 1.35 1.37 1.38 |
88 85 87 86 88 88 |
Conclusion
The shake flask method at neutral pH was applied for the determination of the partition coefficient (Pow) of the test item.
The Pow value was 3.1E2. It corresponds with a log Pow value of 2.5 at 20 °C.
Data source
Referenceopen allclose all
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
- Title:
- pKalc 5.0
- Bibliographic source:
- Pallas 3.0, CompuDrug International
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The pKa values of the test item were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International)
- GLP compliance:
- no
Test material
- Reference substance name:
- 2-[(3,5-dimethyl-1H-pyrazole-1-carbonyl)amino]ethyl 2-methylprop-2-enoate
- EC Number:
- 680-413-6
- Cas Number:
- 217437-44-0
- Molecular formula:
- C12H17N3O3
- IUPAC Name:
- 2-[(3,5-dimethyl-1H-pyrazole-1-carbonyl)amino]ethyl 2-methylprop-2-enoate
1
Results and discussion
Dissociation constant
- pKa:
- 3.6
- Remarks on result:
- other:
- Remarks:
- QSAR results, no temperature available.
Any other information on results incl. tables
No pKa values for acidic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
A pKa of 3.6 was calculated in the logarithm range of 1 - 14 for basic groups.
Applicant's summary and conclusion
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