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Diss Factsheets
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EC number: 932-185-7 | CAS number: 1187742-72-8
- 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:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
pKa
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: SPARC v4.6
- Model(s) used: pKa
SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Dissociating properties:
- yes
- pKa:
- >= 1.06 - <= 1.07
- Temp.:
- 25 °C
- Remarks on result:
- other: range for C14 EO=5 -> EO=0
- Endpoint:
- dissociation constant
- Type of information:
- other: experimental data for the cation
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Principles of method if other than guideline:
- Method not specified
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 9.94
- Temp.:
- 10 °C
- No.:
- #2
- pKa:
- 9.62
- Temp.:
- 20 °C
- No.:
- #3
- pKa:
- 9.32
- Temp.:
- 30 °C
Referenceopen allclose all
For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
On the basis of a number of calculations performed with selected representative constituents of substances from the Alkyl Ether Sulfate category, it can be concluded that for the linear alkyl chains from the range C8 - C18 (including C18 1 -fold unsaturated), the result is independent from the alkyl chain length and the analogical range 1.06 -1.07 can be obtained also for C12.
Description of key information
pKa of MIPA (monoisopropanolamine): 9.62 at 20 °C
pKa of AES anion: 1.06-1.07 at 25 °C
Key value for chemical safety assessment
Additional information
Due to the dissociation constants of the corresponding alkyl ether sulfate (pKa < 2) and monoisopropanolamine (pKa = 9.62) at room temperatures of 20-25 °C, it can be assumed that the substance is existent as a salt and thus completely dissociated in the range of pH 5 -9. Additionally, pKa values for MIPA are available at 10 °C (9.84) and at 30 °C (9.32).
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