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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 606-444-7 | CAS number: 20150-34-9
- 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
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_toxicological-information.png)
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 4.3
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:
a. analogue undergoes an autoxidation reaction similarly like the target compound (autoxidation simulator)
b. analogue has the same metabolites as the target compound.
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 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 iron (Fe) 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, H2SO4 and Fe(OH)2). Glycine is an amino acid, which is not considered as toxic compound. Iron (II) sulphate would have similar autoxidation products (H2SO4 and Fe(OH)2). Therefore, the prediction is based only on the FeSO4. The skin sensitization for the source compound was performed according to:
Test guideline: OECD 429
Endpoint: skin sensitization
Test organism: Mouse
The read-across prediction of the skin sensitization for the target substance was performed based on the approach “one to one”. - 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 autoxidation reaction into its basic products: Gly, H2SO4 and Fe(OH)2. Due to the glycine is an amino acid, which is not considered as toxic compound, the analogues search was performed assuming 100% (“exact match”) structural similarity between autoxidation products of source and target substances (besides glycine). The toxicity prediction was performed based on the experimental data included in the OECD QSAR Toolbox. Iron (II) sulphate would have the same autoxidation products (H2SO4 and Fe(OH)2) as well as the experimental data related to its skin sensitization was available.
Therefore, the prediction is based only on the FeSO4.
Reference
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 iron (II) glycine sulphate (VI) trihydrate, the read-across hypothesis considers that source and target compounds have the same transformation products. Based on the Dice measure, the structural similarity between autoxidation products of source and target substances (besides glycine) was equal to 100%. Therefore, using experimental data of FeSO4 for predicting biological activity for the target compound was justified.
Besides, the category consistency, the boundaries of the applicability domain are verified by the critical value of log KOW. In case of Fe(Gly)SO4x3H2O, 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 (FeSO4) and the target compound Fe(Gly)SO4x3H2O equals to 40% .
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.
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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