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Diss Factsheets
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EC number: 236-109-7 | CAS number: 13170-05-3
- 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
Endpoint summary
Administrative data
Description of key information
Skin sensitisation of the registered substance was predicted with the QSAR model CAESAR v2.1.6, implemented in the platform VEGA v1.1.4. The prediction was negative. However, this prediction does not fall in the applicability domain of this model. Further QSAR models (e.g. Danish QSAR database, OECD QSAR Toolbox v4.2) were applied to make a prediction on skin sensitisation for the registered substance. However, also in these models, the prediction was either not possible or not in the applicability domain. A negative indication for skin sensitisation is given by a profiling performed with the OECD QSAR Toolbox v4.2. No structural alerts for protein binding were identified by the relevant profilers for the substance and its potential metabolites. The possibility to perform in vitro assays according to OECD Guideline 442 was evaluated. However, based on the low water solubility (1.73E-7 mg/L, ChemAxon calculator) and the high logKow (7.52, ChemAxon calculator), the keratinocyte activation and dentritic cell activation test are not applicable for the substance (OECD Guideline 442D and 442E). The DPRA, if possible, would not allow alone a conclusion on C & L, as required.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-05-25
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
VEGA v1.1.4
2. MODEL (incl. version number)
CAESAR v2.1.6
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[N+H4].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF
5. APPLICABILITY DOMAIN
please refer to attached QPRF - Guideline:
- other: ECHA Guidance R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version:
VEGA v1.1.4
- Model(s) used: CAESAR v2.1.6
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - Specific details on test material used for the study:
- CC(C)(C)c1ccc(cc1)C(=O)O[Al](O)OC(=O)c1ccc(cc1)C(C)(C)C
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- The QSAR prediction for skin sensitisation was negative.
- Executive summary:
Skin sensitisation of the registered substance was predicted with the QSAR model CAESAR v2.1.6, implemented in the platform VEGA v1.1.4. The prediction was negative. However, this prediction does not fall in the applicability domain of this model.
- Endpoint:
- skin sensitisation: in vitro
- Remarks:
- in silico prediction of protein-binding as surrogate for DPRA
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-05-25
- 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
OECD QSAR Toolbox v4.2
2. MODEL (incl. version number)
profilers relevant for skin sensitisation, autoxidation and skin metabolism simulator
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)(C)c1ccc(cc1)C(=O)O[Al](O)OC(=O)c1ccc(cc1)C(C)(C)C - Guideline:
- other: ECHA R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: OECD QSAR Toolbox v4.2
- Model(s) used: profilers relevant for skin sensitisation, autoxidation and skin metabolism simulator
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - Specific details on test material used for the study:
- CC(C)(C)c1ccc(cc1)C(=O)O[Al](O)OC(=O)c1ccc(cc1)C(C)(C)C
- Details on the study design:
- Endpoint specific profilers and autoxidation simulation was applied to assess the potential of protein-binding, a crucial mode of action to induce skin sensitisation.
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- Based on the results of a profiling with the OECD QSAR Toolbox v4.2 in combination with an autoxidation and skin sensitisation simulation, no structural alerts for protein-binding were identified in the query substance and its metabolites.
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- No structural alerts for protein-binding were identified in the query substance and its metabolites.
- Executive summary:
Endpoint specific and general profilers in combination with autoxidation and skin metabolism simulation were applied to assess the potential of protein-binding, a crucial mode of action to induce skin sensitisation OECD QSAR Toolbox v4.2). No structural alerts for protein-binding were identified in the query substance and its metabolites.
Referenceopen allclose all
The prediction was negative. However, this prediction does not fall in the applicability domain of this model. For further details, please refer to the attached QPRF.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
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.