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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
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- May - June 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
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 105 (Water Solubility)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Following QSAR model was applied to predict the final Water Solubility 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)
This model is based on the Distance weighted k-nearest neighbors (kNN). k=5. The approach is considered as a refinement of the classical kNN classification algorithm. Distance measure used = Euclidean distance. - 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
Water solubility
- Key result
- Water solubility:
- ca. 0.31 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
Any other information on results incl. tables
Method / Model |
Prediction (mg/L) |
OPERA v1.5 (via chemistry Dashboard) model |
0.000000296 mol/L |
NICEATM (via Chemistry Dashboard) |
0.0000032 mol/L |
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 Water Solubility predicted for Methyl 2-[(2-methylundecylidene)amino]benzoate assigned by the study investigator: 0.31 mg/L (9.73E-07 mol/L)
(geometric mean of the results from the two above-discussed models).
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 Water Solubility predicted for Methyl 2-[(2-methylundecylidene)amino]benzoate assigned by the study investigator: 0.31 mg/L (9.73E-07 mol/L)
- Executive summary:
Introduction.
Multiple Quantitative Structure Activity Relationship (QSAR) models was used to predict the Water Solubility of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. These QSAR models 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 OECD Guideline for Testing of Chemicals No. 105, "Water Solubility"
Methods.
The purpose of the in silico study was to predict the Water Solubility 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 (via Chemistry Dashboard)
Results.
Based on multiple QSAR models applied, the final Water Solubility for Methyl 2-[(2-methylundecylidene)amino]benzoate was predicted as 0.31 mg/L (9.73E-07 mol/L).
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. 105, "Water Solubility”. 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.
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