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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
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EC number: - | 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 4.5
2. MODEL
Automated Workflow for Skin Sensitization Defined Approached (DASS)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
4 main components of the UVCB:
CC(=C)C(=O)OCCNC(=O)OCCOc1cccc(OCCOCC(COc2ccccc2)OC(=O)NCCOC(=O)C(=C)C)c1
CC(=C)C(=O)OCCNC(=O)OC(COCCOc1cccc(OCCOCC(COc2ccccc2)OC(=O)NCCOC(=O)C(=C)C)c1)COc3ccccc3
CC(=C)C(=O)OCCNC(=O)OC(COCCOc1cccc(OCCOCC(COc2ccccc2)OCC(COc3ccccc3)OC(=O)NCCOC(=O)C(=C)C)c1)COc4ccccc4
CC(=C)C(=O)OCCNC(=O)OC(COC(COCCOc1cccc(OCCOCC(COc2ccccc2)OCC(COc3ccccc3)OC(=O)NCCOC(=O)C(=C)C)c1)COc4ccccc4)COc5ccccc5
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF and/or QPRF or providing a link]
- Defined endpoint: Human Health Hazards -> Sensitisation -> Skin -> in Vivo -> GPMTLLNA -> EC3 Skin sensitisation
- Unambiguous algorithm: takes the highest mode value from the 5 nearest neighbours
- Defined domain of applicability: 2/4 of the main components of the UVCB substance have log Kow values that fall within the applicability domain of all profiles of the skin sensitization category profiler. The log Kow values of the four main isomeric mixtures of ERGP-IEM were 2.9 for ER1GP-IEM, 4.3 for ER2GP-IEM, 5.6 for ER3GP-IEM and 6.9 for ER4GP-IEM. The active descriptor range of the category is 3.09-4.94. The automated workflow determined that all 4 of the main components of the UVCB were "in domain" of the overall workflow despite two components having log Kow values that were outside the category bound.
- 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 sens itizers.
See attached documentation .pdf providing more detail around the automated workflow within OECD QSAR Toolbox version 4.5.
5. APPLICABILITY DOMAIN
- 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 lower MWs and similar log Kow values indicating that the prediction is likely conservative as high molecular weight substances like the ERGP-IEM components generally have lower protein binding and skin sensitization potential when compared to lower molecular weight analogs.
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 4.5. Based on the structural alerts returned for this component of the UVCB and structural analogs with positive sensitization data, this component of the UVCB 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: see field 'Justification for non-standard information'
- Model(s) used: see field 'Justification for non-standard information'
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information' - GLP compliance:
- no
Test material
- Reference substance name:
- Reaction products of 2,2'-(1,3-phenylenebis(oxy))diethanol with 2-(phenoxymethyl)oxirane and 2-isocyanatoethyl methacrylate
- Cas Number:
- 1431303-59-1
- Molecular formula:
- Not assigned for UVCB substance.
- IUPAC Name:
- Reaction products of 2,2'-(1,3-phenylenebis(oxy))diethanol with 2-(phenoxymethyl)oxirane and 2-isocyanatoethyl methacrylate
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, ERGP-IEM is expected to be a GHS Category 1 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 4.5. Based on the structural alerts returned for this component of the UVCB and structural analogs with positive sensitization data, this component of the UVCB is predicted to be a GHS Category 1 skin sensitizer.
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.
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