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Diss Factsheets
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EC number: 267-104-8 | CAS number: 67800-80-0
- 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: in vitro
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 17th July, 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- no guideline required
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 429 (Skin Sensitisation: Local Lymph Node Assay)
- Deviations:
- not applicable
- Remarks:
- This report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 429: Skin Sensitisation.
- Principles of method if other than guideline:
- The purpose of the in silico study was to predict the Skin Sensitisation potential of the test item Methyl 2-
[(2-methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models:
• Danish QSAR Database
• Nexus DEREK v6.0.1
• OECD QSAR Toolbox v4.2
The final Skin Sensitisation potential was derived by applying a consensus method on the reliable results derived for
individual models. - GLP compliance:
- no
- Remarks:
- Not relevant for QSAR calculations. Full reports ensuring transparency and allowing total reproducibility of the results are provided.
Test material
- Reference substance name:
- Methyl 2-[(2-methylundecylidene)amino]benzoate
- EC Number:
- 267-104-8
- EC Name:
- Methyl 2-[(2-methylundecylidene)amino]benzoate
- Cas Number:
- 67800-80-0
- Molecular formula:
- C20H31NO2
- IUPAC Name:
- methyl 2-[(2-methylundecylidene)amino]benzoate
- Test material form:
- liquid
Constituent 1
Results and discussion
In vitro / in chemico
Results
- Key result
- Remarks on result:
- no indication of skin sensitisation
Any other information on results incl. tables
Results with Danish QSAR Database
Model |
Prediction for Skin Sensitisation |
SciQSAR |
Non-Sensitiser to the skin (inside the applicability domain) |
Leadscope |
Non-Sensitiser to the skin (inside the applicability domain) |
CASE Ultra |
Non-Sensitiser to the skin (inside the applicability domain) |
Results with OECD QSAR Toolbox v4.2
OECD QSAR Toolbox v4.2 Profilers for Skin Sensitisation |
|
General Mechanistic |
|
Protein binding potency GSH |
Slightly reactive (GSH). Reaction at sp3 carbon atom. |
Protein binding potency Cys (DPRA 13%) |
No alert found |
Protein binding by OASIS |
No alert found |
Protein binding by OECD |
No alert found |
Protein binding potency Lys (DPRA 13%) |
No alert found |
Endpoint Specific |
|
Protein Binding Potency h-CLAT |
No alert found |
Protein binding alerts for skin sensitization by OASIS |
No alert found |
Protein binding alerts for skin sensitization according to GHS |
No alert found |
As per the profiling results, the query substance will be not be classified as skin sensitiser.
Results with Nexus DEREK
Structural alert: 444 Imine or alpha,beta-unsaturated imine Prediction strength: Equivocal
Predicted EC3: Insufficient data to make EC3 prediction.
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The final consensus result predicted assigned based on the above-discussed results: Methyl 2-[(2-methylundecylidene)amino]benzoate is predicted as a weak sensitiser to the skin. Klimisch score assigned by the study investigator for the final prediction: K2
Remarks / Additional Comments (optional): No remarks or comments. - Executive summary:
Introduction.
Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Skin Sensitisation potential of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. These QSAR models has beendesignedtobeusedforregulatorypurposesandbasedontheQSARresults,thisreportpredictstheconsensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 429: SkinSensitisation.
Methods.
The purpose of thein silicostudy was to predict the Skin Sensitisation potential of the test item Methyl 2- [(2-methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models:
· Danish QSARDatabase
· Nexus DEREKv6.0.1
· OECD QSAR Toolboxv4.2
The final Skin Sensitisation potential was derived by applying a consensus method on the reliable results derived for individual models.
Results.
Based on multiple QSAR models applied, Methyl 2-[(2-methylundecylidene)amino]benzoate was predicted as weak- sensitiser to the skin
The final QSAR result can be associated with a Klimisch score:K2
KREATiS explanation for Klimisch 2: Final QSAR result is reliable and can reliably replace an experimental result with the OECD Guideline for Testing of Chemicals No. Testing of Chemicals No. 429: Skin Sensitisation.
The query substance falls within the applicablity domain of all the models used in predicting the final consensus result. However, one or multiple models included in this report cannot generate all the documentation such as QMRF and QPRF required underREACH.
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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