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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 208-385-9 | CAS number: 526-18-1
- 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
Endpoint summary
Administrative data
Description of key information
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation / corrosion, other
- Remarks:
- QSAR prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- January 2016
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE: QSAR Toolbox version 3.3.5.17
2. MODEL (incl. version number). Database version: 3.8.3/3.1.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
4. 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: Human Health Hazards; Irritation / Corrosion (HT Version 20120101phrasegroup_T46-1)
- Unambiguous algorithm:OECD principle 2.
Read-across from category members
Experimental values for the target chemical (if any) were not used in prediction calculations
- Defined domain of applicability: OECD Principle 3, the target chemical falls within applicability domain.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 10 neighbours' values, 8 of them equal to prediction.
- Mechanistic interpretation:Prediction confidence is measured by the p-value = 1.97E-10 (very strong confidence)
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The target chemical FALLS within applicability domain
- Descriptor domain:similarity boundary.
- Structural and mechanistic domains: Target: Oc1ccccc1C(=O)Nc1ccc(O)cc1
Threshold=50%, Dice(Atom pairs;Topologic torsions;Atom centered fragments;Cycles)
Atom type; Count H attached; Hybridization
- Similarity with analogues in the training set: 50%
- Other considerations (as appropriate): The target chemical should have a value of log Kow which is >= 1.86 and <=4.31. Thes are the parametric boundaries - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: QSAR Toolbox
- Model(s) used: read-across
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - Details on study design:
- Toxicity of the target chemical (not irritating) is predicted from category members using read-across based on 5 values (not irritating x4, irritating x1) from 5 nearest neighbours compared by prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.
The target chemical FALLS within applicability domain of the prediction. - Irritation parameter:
- other: log Kow
- Basis:
- mean
- Remarks:
- read-across based on 5 values (not irritating x4, irritating x1)
- Time point:
- other: NA
- Score:
- 0
- Remarks on result:
- no indication of irritation
- Remarks:
- Log Kow≥1.86
- Irritant / corrosive response data:
- The prediction is based on 5 neighbours' values, 4 of them equal to prediction.
Prediction confidence is measured by the p-value = 1.97E-10 (very strong confidence) - Interpretation of results:
- GHS criteria not met
- Conclusions:
- Non-irritation is predicted from category members using read-across based on 5 values (not irritating x4, irritating x1) from 5 nearest neighbours compared by prediction descriptors.
Reference
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation, other
- Remarks:
- QSAR prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- January 2016
- 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
- Justification for type of information:
- 1. SOFTWARE: QSAR Toolbox version 3.3.5.17
2. MODEL (incl. version number). Database version: 3.8.3/3.1.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
4. 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: Human Health Hazards; Irritation / Corrosion (HT Version 20120101phrasegroup_T46-1)
- Unambiguous algorithm:OECD principle 2.
Read-across from category members
Experimental values for the target chemical (if any) were not used in prediction calculations
- Defined domain of applicability: OECD Principle 3, the target chemical falls within applicability domain.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 5 neighbours' values, 4 of them equal to prediction.
- Mechanistic interpretation:Prediction confidence is measured by the p-value = 1.97E-10 (very strong confidence)
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The target chemical FALLS within applicability domain
- Descriptor domain:similarity boundary.
- Structural and mechanistic domains: Target: Oc1ccccc1C(=O)Nc1ccc(O)cc1
Threshold=50%, Dice(Atom pairs;Topologic torsions;Atom centered fragments;Cycles)
Atom type; Count H attached; Hybridization
- Similarity with analogues in the training set: 50%
- Other considerations (as appropriate): The target chemical should have a value of log Kow which is >= 1.86 and <=4.31. Thes are the parametric boundaries - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Guideline:
- other: REACH Guidance on QSARs R.6
- Specific details on test material used for the study:
- SMILES : O=C(Nc1ccc(O)cc1)c2ccccc2(O)
Log Kow: 2.47 - Details on study design:
- Toxicity of the target chemical (not irritating) is predicted from category members using read-across based on 5 values (not irritating x4, irritating x1) from 5 nearest neighbours compared by prediction descriptors.
Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.
The target chemical FALLS within applicability domain of the prediction. - Irritation parameter:
- other: log Kow
- Basis:
- mean
- Remarks:
- Takes mode value from the 5 nearest neighbours
- Time point:
- other: NA
- Score:
- >= 0
- Remarks on result:
- no indication of irritation
- Remarks:
- Log Kow ≥2.47
- Irritant / corrosive response data:
- The prediction is based on 5 neighbours' values, 4 of them equal to prediction.
Prediction confidence is measured by the p-value = 1.97E-10 (very strong confidence) - Interpretation of results:
- GHS criteria not met
- Conclusions:
- Not irritating
Reference
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Additional information
Justification for classification or non-classification
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.