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EC number: 680-413-6 | CAS number: 217437-44-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
- 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
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Reference
- 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. - Reason / purpose for cross-reference:
- reference to same study
- 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
- pKa:
- 3.6
- Remarks on result:
- other:
- Remarks:
- QSAR results, no temperature available.
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.
Data source
Referenceopen allclose all
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- 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
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
Constituent 1
Study design
- Analytical method:
- other: Ultra Performance Liquid Chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.5
- Temp.:
- 20 °C
- pH:
- ca. 7.8
Any other information on results incl. tables
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.
Applicant's summary and conclusion
- Conclusions:
- The octanol/water partition coefficient of the substance has been determined to be log Pow = 2.5 at 20 °C.
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