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EC number: 252-809-5 | CAS number: 35947-07-0
- 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
Endpoint summary
Administrative data
Description of key information
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- 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. - Principles of method if other than guideline:
- Applied tool:
The OECD QSAR Toolbox, version 4.37
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 (Appendix 1.2B).
II. Multiplication of the target chemical based on the autoxidation simulator.
III. Data collection for the multiplication products (OECD Toolbox database/REACH Skin sensitization database).
IV. Toxicity prediction for the target substance based on the worst-case scenario
V. Category consistency check in order to assess the quality of the prediction
Applied scenario:
Scenario 1
Toxicity prediction for the target substance:
This read-across is based on the fact that target compound undergoes an autoxidation reaction, it is expected that this will be one of the first reactions to which our target chemical is exposed. Thus, the prediction is based on toxicological data of the autoxidation products of the target chemical.
The target substance is an organometallic compound containing manganese (Ca) centres, glycine (Gly) ligands. The metallic centres of the substance are linked by oxygen coordination bonds of the Gly ligands. The weak bonds between metallic centres and the oxygen atoms in the compound structure will break easily and favour autoxidation of the substance into its basic products: (Gly and Ca(OH)2). Glycine is an amino acid which is not considered as toxic compound. Calcium hydroxide is an inorganic compound used in many applications, including food preparation, then also not considered as toxic. In the OECD QSAR Toolbox database, the experimental data related to skin sensitization were available only for the glycine (negative).
Skin sensitization for calcium hydroxide was negative as well (according to the data found in Safety Data Sheet (SDS)).
The skin sensitization for the source compound was performed according to:
Test guideline: OECD 429
Endpoint: skin sensitization (EC3)
Test organism: mouse cell LLNA
The read-across prediction of the skin sensitization for the target substance was performed based on the approach “one to one”, on data available for glycine. - Key result
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The skin sensitization for the target substance is negative - not sensitizing.
- Executive summary:
The target compound undergoes an autooxidation reaction into its basic products: Gly and Ca(OH)2. Both compounds are not considered as toxic. The skin sensitization prediction was performed based on the experimental data included in the OECD QSAR Toolbox. The endpoint values for the autooxidation products were as follow: negative for glycine and negative for calcium hydroxide. Considering the higher level of structure similarity between target and glycine, than Ca(OH)2, the prediction was based only on the experimental data for glycine.
- Endpoint:
- skin sensitisation: in vitro
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- an in vitro skin sensitisation study does not need to be conducted because adequate data from an in vivo skin sensitisation study are available
Referenceopen allclose all
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.9 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 QSAR
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 calcium glycine (1:2) monohydrate, the read-across hypothesis considers that target compound transforms to two common, non-toxic products. The skin sensitization for the transformation products were as follow: negative for glycine and negative for calcium hydroxide. Considering the higher level of structure similarity between target and glycine, than Ca(OH)2, using experimental data of glycine for was justified.
Besides, the category consistency, the boundaries of the applicability domain are verified by the critical value of log KOW. In case of Ca(Gly)xH2O, the log KOW value is not available. Thus, information that “domain is not defined” is not critical in this situation. The structural similarity between the source (glycine) and the target compound (Ca(Gly)xH2O)
equals to 35.3% .
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization for the target substance is negative.
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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