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Diss Factsheets
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EC number: 945-749-2 | CAS number: -
- 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
![](https://poisoncentres.echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_toxicological-information.png)
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2019
- Reliability:
- 1 (reliable without restriction)
- Justification for type of information:
- A skin sensitization can be considered as allergic response in animals or humans caused by sensitizer agent.
The aim of the study was to estimate the skin sensitization (human health toxicity testing) of target substance.
Estimation of the biological activity (skin sensitization)
The computational simulation was performed based on the read-across approach. The readacross is one of the so-called alternative test methods recommended by REACH, where the predictions are based on the experimental data available for the most similar compounds. The predictions were performed according to the Read-Across Assessment Framework (RAAF), which assumes six different risk assessment scenarios of chemical compounds.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
- Principles of method if other than guideline:
- The computational simulation was performed based on the read-across approach. The readacross is one of the so-called alternative test methods recommended by REACH, where the predictions are based on the experimental data available for the most similar compounds. The predictions were performed according to the Read-Across Assessment Framework (RAAF), which assumes six different risk assessment scenarios of chemical compounds.
Applied tool:
The OECD QSAR Toolbox, version 4.3
Procedure of analysis:
I. Profiling of the target substance in order to retrieve relevant information related to mechanism of action and observed or simulated metabolites
II. Analogue (source compound) search based on selected criteria:
- analogues have the same protein binding alert responsible for the toxic effect based on the Protein Binding by OECD profiler
- analogues are classified as ‘Lactones’ according to Protein Binding Potency h-CLAT
- analogues are structurally similar to the target compound (similarity >50%)
III. Data collection for the analogues (OECD Toolbox database/ECHA CHEM).
IV. Toxicity prediction for the target substance
V. Category consistency check in order to assess the quality of the prediction
Applied scenario:
Scenario 2
Toxicity prediction for the target substance:
This read-across is based on the fact that the organism is not exposed to common compounds but rather, as a result of similarity, to chemicals which have similar (eco)toxicological and fate properties.
The target substance is an organometallic compound containing vanadium (IV) centres, ascorbate (Asc) ligands. The metallic centres of the substance are linked by oxygen
coordination bonds of the Asc ligands.
The target and source chemicals are classified as “Lactones” according to Protein binding by h-CLAT Categories and have the similar protein binding alert responsible for the toxic effect based on the Protein binding by OECD profiler. Moreover, analogues are structurally similar to the target compound in more than 50%. One compound that met these requirements was found (sodium L-ascorbate, CAS 134-03-2).
The skin sensitization for the source compound was performed according to:
Test guideline: OECD 429
Endpoint: skin sensitization
Test organism: mouse LLNA
The read-across prediction of the skin sensitisation for the target substance was performed based on the “one to one” approach.
Test material
- Reference substance name:
- Vanadium diascorbate
- EC Number:
- 945-749-2
- Cas Number:
- 1227211-66-6
- Molecular formula:
- C12H14O13V
- IUPAC Name:
- Vanadium diascorbate
Constituent 1
Results and discussion
In vivo (LLNA)
Results
- Key result
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
Any other information on results incl. tables
In order to meet regulatory needs, reliability of the predicted results should be assessed. In case of classic quantitative structure-activity relationships (QSAR) modelling, this idea can be realised by analysing, whether the predicted value is located within so-called applicability domain. The applicability domain is a theoretical region, defined by the range of toxicity values and structural descriptors for the training compounds, where the predictions may be considered as realistic ones. In a specific case of read-across, the assessment is performed based on the assessment of degree of similarity between the source and target compounds (in %). Moreover, the internal consistency of the group of source compounds (called „category” in OECD Toolbox nomenclature, independently which approach: analogue approach or category approach is used). The category consistency check could be based on the parameters describing the structural similarity and/or properties as well as mechanistic similarity of the tested compounds.
For example, all members of the category (analogues as well as target substance) need to have the same functional groups and endpoint specific alerts.
In the case of read-across-based prediction of the skin sensitization of the vanadyl (IV) diascorbate dihydrate, the read-across hypothesis considers that source and target compounds are classified as “Lactones” according to Protein binding by h-CLAT Categories and have the similar protein binding alert responsible for the toxic effect based on the Protein binding by OECD profiler. Moreover, based on the Dice measure analogue is structurally similar to the target compound in more than 50%.
Besides, the category consistency, the boundaries of the applicability domain are verified by the critical value of log KOW. In case of vanadyl (IV) diascorbate dihydrate, log KOW value in unavailable thus information that “domain is not defined” is not critical in this situation.
The structural similarity between the source (sodium L-ascorbate) and the target compound (vanadyl (IV) diascorbate dihydrate) equals to 53.7 %
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The skin sensitization for the target substance is negative - not sensitizing.
- Executive summary:
The source and target compounds are classified as “Lactones” according to Protein binding by h-CLAT Categories and have the similar protein binding alert responsible for the toxic effect based on the Protein binding by OECD profiler. Moreover, analogues are structurally similar to the target compound in more than 50%. The toxicity prediction was performed based on the experimental data included in the OECD QSAR Toolbox. One chemical would meet the requirements related to their profile and structure as well as the experimental data related to their skin sensitization were available. The prediction is based on sodium L-ascorbate.
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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