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Diss Factsheets
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EC number: 456-350-3 | CAS number: 878665-13-5
- 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
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance has no ionic structure
- the study does not need to be conducted because the substance is insoluble
- Justification for type of information:
- JUSTIFICATION FOR DATA WAIVING
Based on its chemical structure, no ionisation is anticipated for the parent substance, in particular under environmentally relevant pH range.
Moreover, as presented under IU section 4.8, the solubility in water is expected to be very low. - Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- run on 2013-02-26
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Remarks:
- The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, but no documentation is available in the on-line calculator with regard to the applicability domain and validation parameters according to OECD principles.
- Principles of method if other than guideline:
- QSAR calculation
- Dissociating properties:
- yes
- pKa:
- 3.56
- Temp.:
- 20 °C
- Conclusions:
- The pKa for the test substance is below the environmentally relevant pH range of 5-9.
The substance will be mainly under its ionised form in this range. - Executive summary:
The dissociation constant of the test substance was estimated using the recommended QSAR model SPARC v4.6. No data is available with regard to validation parameters according to OECD principles.
The calculated result is pKa = 3.56 at 20°C.
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- run on 2013-02-26
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Remarks:
- The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, but no documentation is available in the on-line calculator with regard to the applicability domain and validation parameters according to OECD principles.
- Principles of method if other than guideline:
- QSAR calculation
- Dissociating properties:
- yes
- pKa:
- 4.33
- Temp.:
- 20 °C
- Conclusions:
- The pKa for the test substance is below the environmentally relevant pH range of 5-9.
The substance will be mainly under its ionised form in this range. - Executive summary:
The dissociation constant of the test substance was estimated using the recommended QSAR model SPARC v4.6. No data is available with regard to validation parameters according to OECD principles.
The calculated result is pKa = 4.33 at 20°C.
- Endpoint:
- dissociation constant
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance has no ionic structure
- Justification for type of information:
- JUSTIFICATION FOR DATA WAIVING
Based on its chemical structure, no ionisation is anticipated for the metabolite DD, in particular under environmentally relevant pH range.
Referenceopen allclose all
The above value is for the reaction R-C(=O)OH <---> R-C(=O)O-
The above value is for the reaction R-C(=O)OH <---> R-C(=O)O-
Description of key information
pKa = 3.56 and 4.33 respectively for degradation products DD-ma and DD-mp.
Both substances will be mainly under their ionised form at environmental pH (5-9), and totally ionised in alkaline media (pH>7).
The third metabolite DD is not anticipated to dissociate.
Key value for chemical safety assessment
Additional information
As the parent substance is likely to degrade into DD-ma, DD-mp and DD, information is provided on the pKa of the metabolites, which are the relevant species for the environmental risk assessment, and have both a carboxylic acid function.
The pKa was estimated using the QSAR model SPARC.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.