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Diss Factsheets
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EC number: - | CAS number: -
- 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
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements. This model is validated for the test item tested. The QSAR model SPARC was validated for compounds having one until 8 ionization sites and all organic compound except : covalent hydrates ,tautomers, carbon acid reaction center where the perturbations for this group are very large, quaternary amines. The test item isn't part of this kind of compounds and the test item has five possible ionization sites.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- QSAR estimation
- GLP compliance:
- not specified
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 12.03
- Temp.:
- 25 °C
- Conclusions:
- The test item has one pka: pKa= 12.03. At environmental pH (5 to 9), the test item is on un-ionized form.
- Executive summary:
The prediction of constant dissociation was estimated using a recommended QSAR model : SPARC (October 2011 release w4.6.1691-s4.6.1687). This QSAR was validated for compounds having between 1 and 8 ionization sites. A lot of organic molecules used to validate SPARC, the compounds for which SPARC don’t have used are :
1. covalent hydrates ( multiple in-ring N compounds example)
2. tautomers (example methyl-substituted imidazole)
3. Carbon acid reaction center where the perturbations for this group are very large, and the measurement standard deviation is not better than 1 unit. For example, the pKa’s for methane, nitro-methane, tri-nitro-methane are 52, 10, 3.6, respectively. (SPARC calculates the pKa for carbon acid within ± 1.3 pKa units).
4. quaternary amines.
The test item had 5 ionization sites and isn’t part of the four categories above. So the test item fall into the applicability domain of SPARC.
The test item has one pka : pka = 12.03. At environmental pH (5 to 9), the test item is on un-ionized form.
- Endpoint:
- dissociation constant
- Type of information:
- not specified
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: No test substance information, no guideline, secondary literature, but reference database according to Guidance on information requirements and chemical safety assessment Chapter R.7.A.
- Principles of method if other than guideline:
- No data
- GLP compliance:
- not specified
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 4.65
- Remarks on result:
- other: experimental results (reference SERJEANT,EP & DEMPSEY,B (1979))
- Conclusions:
- pKa of methacrylic acid is 4.65. At environmental pH (5 to 9), the test item is on ionized form with one or no negative charge.
- Executive summary:
pKa of methacrylic acid is 4.65. At environmental pH (5 to 9), the test item is on ionized form with one or no negative charge.
Referenceopen allclose all
Predicted value (model result):see the attach illustration
Predicted value (comments):No comments
Input for prediction:SMILES
Applicability domain
Domains:The SPARC chemical reactivity models have been designed and parameterized to be portable to any chemical reactivity property and any chemical structure.
The SPARC pKa calculator was trained on 2500 organic molecules, then validated on 4338 pKa’s (4550 including carbon acid) in water. The calculator was tested for multiple ionization’s up to the 6th (simple organic molecules) and 8th (azo dyes) for molecules with multiple ionization sites. A lot of organic molecules used to validate SPARC, the compounds for which SPARC don’t have used are :
1. covalent hydrates ( multiple in-ring N compounds example)
2. tautomers (example methyl-substituted imidazole)
3. Carbon acid reaction center where the perturbations for this group are very large, and the measurement standard deviation is not better than 1 unit. For example, the pKa’s for methane, nitro-methane, tri-nitro-methane are 52, 10, 3.6, respectively. (SPARC calculates the pKa for carbon acid within ± 1.3 pKa units).
4. quaternary amines.
The test item had 5 ionization sites and isn’t part of the four categories above. So the test item fall into the applicability domain of SPARC.
No data
Description of key information
Estimated pKa (by QSAR calculation) at 25°C of N-[2-(2-oxoimidazolidin-1-yl)ethyl]methacrylamide : 12.03
Experimental pKa of methacrylic acid : 4.65
Key value for chemical safety assessment
Additional information
The test item is composed of two main constituents who have dissociable groups : N-[2-(2-oxoimidazolidin-1-yl)ethyl]methacrylamide and methacrylic acid.
The determination of the dissociation constant for N-[2-(2-oxoimidazolidin-1-yl)ethyl]methacrylamide was performed by a QSAR (SPARC), recommended in Guidance on information requirements and chemical safety assessment Chapter R.7.A.. This compound has basic properties and a pka of 12.03 at 25°C
The dissociation constant of methacrylic acid was found in a database recommended by ECHA guidance document on information requirements. This compound is an acid and has a pka of 4.65.
So at environmental pH (5 to 9), methacrylic acid can be on un-ionized or ionized form with one negative charge and N-[2-(2-oxoimidazolidin-1-yl)ethyl]methacrylamide is on un-ionized form.
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