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Diss Factsheets
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EC number: 223-786-9 | CAS number: 4073-98-7
- 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
- Remarks:
- Nexus DEREK v6.0.1 provides structural alerts for skin sensitisation
- Adequacy of study:
- key study
- Study period:
- 17/04/2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- QMRF is available. No QPRF was provided as model output
- Justification for type of information:
- 1. SOFTWARE
Nexus DEREK
2. MODEL (incl. version number)
Nexus DEREK v6.0.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Nc1c(C)cc(Cc2cc(C)c(N)c(C)c2)cc1C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached QMRF for Nexus DEREK
5. APPLICABILITY DOMAIN
No alerts or issues related to applicability domain were triggered for the query substance. As skin sensitisation related structural alerts were triggered, the substance can be considered within the applicability domain of the model.
6. ADEQUACY OF THE RESULT
As the substance can be considered to fall within the applicability domain of the model, the final result and EC3 value provided by tool can be considered as reliable.
Data source
Reference
- Reference Type:
- publication
- Title:
- Computer prediction of possible toxic action from chemical structure; The DEREK system.
- Author:
- Sanderson DM & Earnshaw C
- Year:
- 1 991
- Bibliographic source:
- Human and Experimental Toxicology 10, 261
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The query substance was provided as input to the Nexus DEREK v6.0.1 to see if any structural alerts for skin sensitisation were triggered by the system. Please refer to the attached QMRF and the prediction report generated using this tool for further information about the methodology.
- GLP compliance:
- no
Test material
- Reference substance name:
- 4,4'-methylenebis(2,6-xylidine)
- EC Number:
- 223-786-9
- EC Name:
- 4,4'-methylenebis(2,6-xylidine)
- Cas Number:
- 4073-98-7
- Molecular formula:
- C17H22N2
- IUPAC Name:
- 4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline
Constituent 1
Results and discussion
In vivo (LLNA)
Results
- Key result
- Parameter:
- EC3
- Value:
- 9.3
- Remarks on result:
- positive indication of skin sensitisation based on QSAR/QSPR prediction
- Remarks:
- moderate skin sensitiser
Any other information on results incl. tables
The query substance was predicted as skin sensitiser with Nexus DEREK v6.0.1 based on the following structural alert:
427 Aromatic primary or secondary amine
LLNA EC3 value was predicted using the Derek EC3 Model - 1.2.0.
Applicant's summary and conclusion
- Interpretation of results:
- Category 1B (indication of skin sensitising potential) based on GHS criteria
- Remarks:
- QSAR result predicted using Nexus DEREK
- Conclusions:
- The query substance was predicted as moderate skin sensitiser with an predicted LLNA EC3 of 9.3%
- Executive summary:
The query substance was predicted as moderate skin sensitiser with an predicted LLNA EC3 of 9.3% using the Nexus DEREK v6.0.1. This result was based on the following structural alert triggered for this substance:427 Aromatic primary or secondary amine. The predicted LLNA EC3% suggests that the substance is a moderate skin sensitiser.
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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