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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
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EC number: 257-913-4 | CAS number: 52434-90-9
- 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
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Endpoint summary
Administrative data
Description of key information
The Danish QSAR is a freely available database developed by the Technical University of Denmark (DTU) that can be used for regulatory purposes. Three different in silico models for skin sensitisation prediction are implemented in the Danish QSAR Database: CASE Ultra, Leadscope and SciQSAR.
Two of the three models predictions are within the corresponding applicability domain and since these predictions are concordant in predicting a positive effect, the battery alghoritm outcome is evaluated as positive.
The OECD QSAR Toolbox is a freely available computational tool developed by the Laboratory of Mathematical Chemistry (LMC) of “Prof. Dr. As. Zlatarov” University (Bulgaria) that can be used for regulatory purposes. The automated workflow for skin sensitisation potential prediction implemented in the OECD QSAR Toolbox is based on experimental EC3 data from LLNA (Local Lymph Node Assay) and from skin sensitization data from GPMT (Guinea Pig Maximization Test) assays. Protein binding structural alerts for skin sensitization are detected in the target molecule AP 729.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Remarks:
- Validated QSAR model
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- The OECD QSAR Toolbox is a freely available computational tool developed by the Laboratory of Mathematical Chemistry (LMC) of “Prof. Dr. As. Zlatarov” University (Bulgaria) that can be used for regulatory purposes.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Remarks on result:
- positive indication of skin sensitisation
- Remarks:
- The automated workflow for skin sensitisation potential prediction implemented in the OECD QSAR Toolbox is based on LLNA and GPMT experimental data, and qualitatively predicts these endpoints. Further information on results is provided in section "Any other information on results incl. tables".
- Interpretation of results:
- Category 1A (indication of significant skin sensitising potential) based on GHS criteria
- Conclusions:
- According to the automated workflow for skin sensitisation potential prediction implemented in the OECD QSAR Toolbox, the substance is predicted to have the potential to cause skin sensitising effects.
- Executive summary:
The automated workflow for skin sensitisation potential prediction implemented in the OECD QSAR Toolbox is based on experimental EC3 data from LLNA (Local Lymph Node Assay) and from skin sensitization data from GPMT (Guinea Pig Maximization Test) assays.
Protein binding structural alerts for skin sensitization are detected in the target molecule AP 729.
The substance is therefore predicted to have the potential to cause skin sensitising effects.
- Endpoint:
- skin sensitisation, other
- Remarks:
- Validated QSAR model
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- The Danish QSAR is a freely available database developed by the Technical University of Denmark (DTU) that can be used for regulatory purposes.
Information on models can be found in the attached QMRFs and QPRFs. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Remarks on result:
- positive indication of skin sensitisation
- Remarks:
- Three different in silico models for skin sensitisation prediction are implemented in the Danish QSAR Database. These models qualitatively predict GPMT and Allergic Contact Dermatitis in Humans. Further information on results provided in section "Any other information on results incl. tables".
- Interpretation of results:
- Category 1A (indication of significant skin sensitising potential) based on GHS criteria
- Conclusions:
- According to two different models of the Danish QSAR Database, the substance is predicted to have the potential to cause skin sensitising effects.
- Executive summary:
Three different in silico models for skin sensitisation prediction are implemented in the Danish QSAR Database: CASE Ultra, Leadscope and SciQSAR.
Two of the three models predictions are within the corresponding applicability domain and since these predictions are concordant in predicting a positive effect, the battery alghoritm outcome is evaluated as positive.
The substance is therefore predicted to have the potential to cause skin sensitising effects.
Referenceopen allclose all
The automated workflow for skin sensitisation potential prediction implemented in the OECD QSAR Toolbox is based on experimental EC3 data from LLNA (Local Lymph Node Assay) and from skin sensitization data from GPMT (Guinea Pig Maximization Test) assays. The model qualitatively predicts skin sensitisation in vivo endpoint according to different profiling criteria.
In the present case, protein binding structural alerts for skin sensitization by OASIS (alkyl halides) are detected in the target molecule AP 729. Further details on the prediction and on the category members can be found in the attached QPRF and data matrix.
The substance is predicted to have the potential to cause skin sensitising effects.
Three different in silico models for skin sensitisation prediction are implemented in the Danish QSAR Database: CASE Ultra, Leadscope and SciQSAR.
These models qualitatively predict the endpoint effect based on data from human epidemiological studies on allergic contact dermatitis (ACD) and results from the Guinea Pig Maximization Test (GPMT).
Single QSAR predictions of each indipendent QSAR model are then combined into a battery prediction using a battery alghoritm.
The results and the battery approach result for substance AP 729 are give in the following Table.
Battery approach | CASE Ultra | Leadscope | SciQSAR | |
Allergic contact dermatitis in Guinea Pig and Human | POS | POS | POS | POS |
Model Domain | IN | OUT | IN | IN |
Where:
POS: positive effect; IN: inside applicability domain; OUT: outside applicability domain
As two models (Leadscope and SciQSAR) predictions are within the relative applicability domain and these models are concordant in predicting a positive effect, the battery alghoritm outcome is positive.
The substance is therefore predicted to have the potential to cause skin sensitising effects.
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
Justification for classification or non-classification
According to two different models of the Danish QSAR Database, the substance is predicted to have the potential to cause skin sensitising effects.
Moreover, also according to the automated workflow for skin sensitisation potential prediction implemented in the OECD QSAR Toolbox, the substance is predicted to have the potential to cause skin sensitising effects.
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.
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