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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
Skin sensitisation
Administrative data
- 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
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
Test guideline
- 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
Test material
- Reference substance name:
- Reaction mass of (((1,3-phenylenebis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl) bis(2-methylacrylate) and (1,3-phenylenebis(oxy))bis(propane-3,1-diyl) bis(2-methylacrylate) and 3-(3-(2-(2-(methacryloyloxy)ethoxy)ethoxy)phenoxy)propyl methacrylaterate
- EC Number:
- 944-271-1
- Cas Number:
- 2305048-54-6
- Molecular formula:
- not applicable for multi-constituent.
- IUPAC Name:
- Reaction mass of (((1,3-phenylenebis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl) bis(2-methylacrylate) and (1,3-phenylenebis(oxy))bis(propane-3,1-diyl) bis(2-methylacrylate) and 3-(3-(2-(2-(methacryloyloxy)ethoxy)ethoxy)phenoxy)propyl methacrylaterate
Constituent 1
- Specific details on test material used for the study:
- NA: Calculation method.
Results and discussion
In vivo (LLNA)
Results
- Key result
- Parameter:
- other: See 'Remarks'
- Remarks:
- Computational Profiling
- Remarks on result:
- positive indication of skin sensitisation based on QSAR/QSPR prediction
Applicant's summary and conclusion
- 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.
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