Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 264-776-4 | CAS number: 64325-78-6
- 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
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2019-07-01
- 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:
- 1a. SOFTWARE
VEGA QSAR Models
2a. MODEL (incl. version number)
Skin Sensitization model (CAESAR) 2.1.6
Core version: 1.2.8
3a. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Compound SMILES:O=C(Nc6ncnc1c6(ncn1C5OC(COC(c2ccccc2)(c3ccc(OC)cc3)c4ccc(OC)cc4)C(O)C5))c7ccccc7
4a. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: skin sensitization activity
5a. APPLICABILITY DOMAIN
Global AD Index
AD index = 0
Explanation: the predicted compound is outside the Applicability Domain of the model.
Similar molecules with known experimental value
Similarity index = 0.654
Explanation: only moderately similar compounds with known experimental value in the training set have been found.
Accuracy of prediction for similar molecules
Accuracy index = 1
Explanation: accuracy of prediction for similar molecules found in the training set is good.
Concordance for similar molecules
Concordance index = 0
Explanation: similar molecules found in the training set have experimental values that disagree with the predicted value.
Model's descriptors range check
Descriptors range check = False
Explanation: 1 descriptor(s) for this compound have values outside the descriptor range of the compounds of the training set.
Atom Centered Fragments similarity check
ACF index= 0.28
Explanation: a prominent number of atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments (3 unknown fragments and 4 infrequent fragments found).
1b. SOFTWARE
VEGA QSAR Models (Core Version 1.2.8)
2b. MODEL (incl. version number)
Skin Sensitization model IRFMN/JRC 1.0.0
3b. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Compound SMILES: O=C(Nc6ncnc1c6(ncn1C5OC(COC(c2ccccc2)(c3ccc(OC)cc3)c4ccc(OC)cc4)C(O)C5))c7ccccc7
4b. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: skin sensitization activity
5b. APPLICABILITY DOMAIN
Global AD Index
AD index = 0.231
Explanation: the predicted compound is outside the Applicability Domain of the model.
Similar molecules with known experimental value
Similarity index = 0.683
Explanation: only moderately similar compounds with known experimental value in the training set have been found.
Accuracy of prediction for similar molecules
Accuracy index = 1
Explanation: accuracy of prediction for similar molecules found in the training set is good.
Concordance for similar molecules
Concordance index = 1
Explanation: similar molecules found in the training set have experimental values that agree with the predicted value.
Model's descriptors range check
Descriptors range check = True
Explanation: descriptors for this compound have values inside the descriptor range of the compounds of the training set.
Atom Centered Fragments similarity check
ACF index= 0.28
Explanation: a prominent number of atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments (4 unknown fragments and 4 infrequent fragments found).
Data source
Reference
- Reference Type:
- other: QSAR prediction
- Title:
- Report Prediction and Applicability Domain analysis for models: Skin Sensitization model (CAESAR) 2.1.6 Core version: 1.2.8; Skin Sensitization model (IRFMN/JRC) 1.0.0
- Author:
- Rücker T.
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Results and discussion
Applicant's summary and conclusion
- Interpretation of results:
- other: equivocal results
- Conclusions:
- The test item is predicted on the one hand to be a non-sensitizer in the VEGA QSAR Model CAESAR 2.6.1 and on the other hand predicted to be a sensitizer in the VEGA QSAR Model IRFMN/JRC 1.0.0. Based on these results, no clear prediction can be derived from the QSAR modelling and the results need to be evaluated as equivocal.
- Executive summary:
The test item was predicted as NON-Sensitizer in the VEGA QSAR model CAESAR 2.6.1. Even though there were only moderately similar compounds with known experimental value in the training set (Similarity index = 0.654), and similar molecules found in the training set had experimental values that disagree with the predicted value, and one descriptor for this compound had values outside the descriptor range of the compounds of the training set, the accuracy of prediction for similar molecules found in the training set was considered good.
In the VEGA QSAR model IRFMN/JRC 1.0.0 the test item was predicted as Sensitizer. Even though there were only moderately similar compounds with known experimental value in the training set (Similarity index = 0.683), similar molecules were found in the training set which had experimental values that agree with the predicted value, descriptors for this compound had values inside the descriptor range of the compounds of the training set and the accuracy of prediction for similar molecules found in the training set was considered good.
Overall, the QSAR prediction does not allow to draw a conclusion on the sensitizing potential of the test item and the prediction from the both models need to be evaluated as equivocal.
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.