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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
Endpoint summary
Administrative data
Description of key information
Computational profiling was conducted on a representative structure of each of the four main isomeric mixture costituents of ERGP-IEM. All 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).
Against this background and in conformity with ECHA's principle of avoiding unnecessary animal testing, it is considered unnecessary to perform an in vivo skin sensitization study and it is appropriate to conservatively classify ERGP-IEM as a GHS Category 1B skin sensitizer.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- 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. - 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
- 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, 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.
- 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:
ERGP-IEM is a UVCB substance that contains four main components 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 UVCB while avoiding unnecessary animal testing. Methacrylates are generally well-documented to have skin sensitization potential.
ERGP-IEM is UVCB substance with four main isomeric mixtures of the same molecular mass (ER1GP-IEM, ER2GP-IEM, ER3GP-IEM, ER4GP-IEM). Each of the isomers contains two terminal methacrylate functional groups. 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 molecular weight of ERGP-IEM ranges from 658 to 1108 g/mol, which is higher than the molecular weights of the compounds evaluated by Kimber et al., (226 and 254 g/mol, respectively). Since ERGP-IEM contains 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:
- ERGP-IEM contains methacrylate functional groups with sensitization potential but has a relatively high molecular weight range. The weight of evidence suggests that a GHS Category 1B skin sensitization classification is most appropriate.
- Executive summary:
ERGP-IEM is a UVCB substance that contains four main components 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 UVCB while avoiding unnecessary animal testing. Methacrylates are generally well-documented to have skin sensitization potential.
ERGP-IEM is UVCB substance with four main isomeric mixtures of the same molecular mass (ER1GP-IEM, ER2GP-IEM, ER3GP-IEM, ER4GP-IEM). Each of the isomers contains two terminal methacrylate functional groups. 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 molecular weight of ERGP-IEM ranges from 658 to 1108 g/mol, which is higher than the molecular weights of the compounds evaluated by Kimber et al., (226 and 254 g/mol, respectively). Since ERGP-IEM contains 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.
Referenceopen allclose all
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
Justification for classification or non-classification
ERGP-IEM contains methacrylate functional groups with sensitization potential but has a relatively high molecular weight range. The Weight of Evidence (WoE) suggests that a GHS Category 1B skin sensitization classification is most appropriate.
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