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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
Melting point / freezing point
Administrative data
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 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 102 (Melting point / Melting Range)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Following QSAR models were applied to predict the final Melting Point for Methyl 2-[(2-methylundecylidene)amino]benzoate:
NICEATM (via Chemistry Dashboard)
This model was developed using a Suppor Vector Regression (SVR) with a Gaussian radial basis function (RBF) kernel.
OPERA v1.5 (via Chemistry Dashboard) - GLP compliance:
- not specified
- 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
Melting / freezing point
- Key result
- Melting / freezing pt.:
- ca. -4.35 °C
Any other information on results incl. tables
Method / Model |
Prediction (°C) |
OPERA v1.5 (via chemistry Dashboard) |
-24.8 °C |
NICEATM (via chemistry Dashboard) |
16.1 °C |
Based on the methodology discussed in section 2 of this report and combining the results derived from individual models discussed earlier in this section:
The final Melting Point predicted for Methyl 2 -[(2 -methylundecylidene)amino]benzoate assigned by the study investigator:
-4.35 °C (average of the above two predictions).
Klimisch score assigned by the study investigator for the final prediction: K2 Remarks / Additional Comments (optional): No remarks or comments.
Applicant's summary and conclusion
- Conclusions:
- The final Melting Point predicted for Methyl 2-[(2-methylundecylidene)amino]benzoate assigned by the study investigator:
-4.35 °C (average of the above two predictions).
Klimisch score assigned by the study investigator for the final prediction: K2 - Executive summary:
Introduction.
A Quantitative Structure Activity Relationship (QSAR) model was used to predict the Melting Point of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. This QSAR model has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the Guideline for Testing of Chemicals No. 102: Melting Point/ Melting Range”.
Methods.
The purpose of the in silico study was to predict the Melting Point of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models.
• OPERA v1.5 (via Chemistry Dashboard)
• NICEATM model (via Chemistry Dashboard)
Results.
Based on multiple QSAR models applied, the final Melting Point for Methyl 2-[(2-methylundecylidene)amino]benzoate predicted as -4.35 °C.
The final melting point was predicted by applying a consensus method on the reliable results derived for individual models. 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 Guideline for Testing of Chemicals No. 102: Melting Point/Melting Range.
The query substance falls within the applicablity domain of all the models used in predicting the final consensus result. However, one or multiple models covered within this report cannot generate all the documentation such as QMRF and QPRF required under REACH.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.