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Diss Factsheets
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EC number: 944-271-1 | 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
Endpoint summary
Administrative data
Description of key information
Computational profiling was conducted on each of the three main contituents of DiBrORMA. All three components were expected to have dermal sensitization potential based on the results of the profiling workflow.
Additionally, literature sources indicate that high molecular weight methacrylates are most often weak dermal sensitizers (Kimber et al., 2019).
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Type of information:
- other: See 'Remarks'
- Remarks:
- Review article from a literature source.
- Adequacy of study:
- weight of evidence
- Study period:
- 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- DiBrORMA is a UVCB substance that contains a mixture of three main structures with methacrylate functional groups. Since the DPRA, h-CLAT and Keratinosens assays have not been validated for use with multiconstituent substances, alternative data sources were compiled to determine the skin sensitization potential of a multiconstituent substance while avoiding unecessary animal testing. Methacrylates and acrylates are generally well-documented to have skin sensitization potential.
DiBrORMA is a brominated methacrylate monomer and based on the chemical class it is expected to be a skin sensitizer. While methacrylates are sensitizers, they are not usually considered potent skin sensitizers (Kimber et al., 2019). In addition, some high molecular weight methacrylates (i.e., isodecyl
methacrylate and dodecyl methacrylate) are not skin sensitizers in the local lymph node assay. The average molecular weight of DiBrORMA (530 g/mol) is higher than the molecular weights of the compounds evaluated by Kimber et al., (226 and 254 g/mol, respectively). Since DiBrORMA contains methacrylate functional groups with sensitization potential but has a relatively high molecular weight, the weight of evidence suggests that a GHS Category 1B skin sensitization classification would be most appropriate. - Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Review article published in Regulatory Toxicology and Pharmacology.
- Type of study:
- other: Review article
- Key result
- Remarks on result:
- other: See 'Remarks'
- Remarks:
- Positive indication of weak dermal sensitization potential for high molecular weight methacrylates.
- Interpretation of results:
- Category 1B (indication of skin sensitising potential) based on GHS criteria
- Conclusions:
- DiBrORMA contains methacrylate functional groups with sensitization potential but has a relatively high molecular weight. The weight of evidence suggests that a GHS Category 1B skin sensitization classification is most appropriate.
- Executive summary:
DiBrORMA is a UVCB substance that contains a mixture of three main structures with methacrylate functional groups. Since the DPRA, h-CLAT and Keratinosens assays have not been validated for use with UVCB substances, alternative data sources were compiled to determine the skin sensitization potential of multiconstituents while avoiding unecessary animal testing. Methacrylates and acrylates are generally well-documented to have skin sensitization potential.
DiBrORMA is a brominated methacrylate monomer and based on the chemical class it is expected to be a skin sensitizer. While methacrylates are sensitizers, they are not usually considered potent skin sensitizers (Kimber et al., 2019). In addition, some high molecular weight methacrylates (i.e., isodecyl
methacrylate and dodecyl methacrylate) are not skin sensitizers in the local lymph node assay. The average molecular weight of DiBrORMA (530 g/mol) is higher than the molecular weights of the compounds evaluated by Kimber et al., (226 and 254 g/mol, respectively). Since DiBrORMA contains methacrylate functional groups with sensitization potential but has a relatively high molecular weight, the weight of evidence suggests that a GHS Category 1B skin sensitization classification is most appropriate.
- Endpoint:
- skin sensitisation, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2021
- 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
: OECD QSAR Toolbox Version 4.4.1
2. MODEL: Automated workflow for Skin Sensitization Defined Approaches
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : 3 main components of the UVCB:
CC(=C)C(=O)OCCCOc1cc(OCCCOC(=O)C(=C)C)c(Br)cc1Br.
CC(=C)C(=O)OCCCOc1cc(OCCOCCOC(=O)C(=C)C)c(Br)cc1Br.
CC(=C)C(=O)OCCOCCOc1cc(OCCOCCOC(=O)C(=C)C)c(Br)cc1Br.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC3, Skin sensitisation;
- Unambiguous algorithm: See attached documentation .pdf providing more detail around the automated workflow within OECD QSAR Toolbox version 4.4.1.
- Defined domain of applicability: 1/3 of the components of the UVCB substance have log Kow values that fall within the applicability
domain of the skin sensitization category profiler. The average log Kow was 5.22 for DiBrOE2MA, 5.36
for DiBrORMA, and 4.77 for DiBrE4RMA. The active descriptor range of the category is 3.09-4.94.
All the components fall within the applicability domain of the following profilers:
Protein binding alerts for skin sensitization by OASIS (Primary Grouping)
Protein binding alerts for skin sensitization by OASIS (Subcategorization)
- Appropriate measures of goodness-of-fit and robustness and predictivity: Substances with structural alerts for protein binding have been shown to have skin sensitization potential. The components of
the uvcb substance each have structural alerts for protein binding.
- Mechanistic interpretation: The components of the UVCB substance each have structural alerts for protein binding. Structures containing methacrylate functional groups are well-documented skin sensitizers.
See attached documentation .pdf providing more detail around the automated workflow within OECD QSAR Toolbox version 4.4.1.
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: - Active descriptor(s) range:- log Kow: from 3.09 to 4.94
- Mechanistic domain: Methacrylate functional groups are identified as potential protein binders within the mechanistic framework of the automated workflow.
- Similarity with analogues in the training set: Other structures containing acrylate and methacrylate functional groups were present in the category assembles by the AW to determine the final prediction. Analogs had similar MWs and log Kow values.
6. ADEQUACY OF THE RESULT
The skin sensitization potential of this UVCB substance was evaluated with skin sensitization and protein binding structural alert profilers using OECD QSAR Toolbox version 4.4.1 Additionally, the constituents and estimated metabolites were evaluated using a category approach to determine if
structural analogs of the constituents are dermal sensitizers. Based on the structural alerts for the constituents of the mixture and the structural analogs with positive sensitization data, the multiconstituent target is predicted to be a GHS Category 1 skin sensitizer - Qualifier:
- no guideline available
- Principles of method if other than guideline:
- - Software tool(s) used including version:
OECD QSAR Toolbox v. 4.4.1
- Justification of QSAR prediction: see field 'Justification for type of information' - GLP compliance:
- no
- Specific details on test material used for the study:
- NA: Calculation method.
- Key result
- Parameter:
- other: See 'Remarks'
- Remarks:
- Computational Profiling
- Remarks on result:
- positive indication of skin sensitisation based on QSAR/QSPR prediction
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- Based on the computational profiling conducted with the main components of the UVCB substance, DiBrORMA is expected to be a GHS Category 1 skin sensitizer.
- Executive summary:
The skin sensitization potential of this UVCB substance was evaluated with skin sensitization and protein binding structural alert profilers using OECD QSAR Toolbox version 4.4.1 Additionally, the constituents and estimated metabolites were evaluated using a category approach to determine if structural analogs of the constituents are dermal sensitizers. Based on the structural alerts for the constituents of the mixture and the structural analogs with positive sensitization data, the UVCB target is predicted to be a GHS Category 1 skin sensitizer.
Referenceopen allclose all
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
Justification for classification or non-classification
DiBrORMA contains methacrylate functional groups with sensitization potential but has a relatively high molecular weight. The weight of evidence suggests that a GHS Category 1B skin sensitization classification is most appropriate.
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