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EC number: 695-595-2 | CAS number: 83395-38-4
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in chemico
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2021
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 442C (In Chemico Skin Sensitisation: Direct Peptide Reactivity Assay (DPRA))
- Version / remarks:
- adopted 18. Jun. 2019
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EURL ECVAM (European Union Reference Laboratory for alternatives to animal test-ing): “DB-ALM Protocol n° 154: Direct Peptide Reactivity Assay (DPRA) for Skin Sen-sitisation Testing.”
- Version / remarks:
- 29. Jun. 2015
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: Commission Regulation (EU) 2017/735, EU-Method B.59 “In Chemico Skin Sensitisation: Direct Peptide Reactivity Assay (DPRA)”
- Version / remarks:
- adopted 14 February 2017
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of study:
- direct peptide reactivity assay (DPRA)
Test material
- Reference substance name:
- prop-2-yn-1-yl 1H-imidazole-1-carboxylate
- EC Number:
- 695-595-2
- Cas Number:
- 83395-38-4
- Molecular formula:
- C7H6N2O2
- IUPAC Name:
- prop-2-yn-1-yl 1H-imidazole-1-carboxylate
- Test material form:
- solid
Constituent 1
- Specific details on test material used for the study:
- Name: 2-propyn-1-yl 1H-imidazole-1-carboxylate
Batch no.: 0802-2#
CAS no.: 83395-38-4
Composition: 2-propyn-1-yl 1H-imidazole-1-carboxylate
Storage: fridge (2 - 8 °C) under inert gas
Expiry date: 11. Jul. 2021
Stability : stable under storage conditions
Appearance: white solid
Purity: 99.1 %
Homogeneity: homogeneous
Production date: 13. Oct. 2020
EC no.: 695-595-2
Molecular formula: C7H6N2O2
Molecular weight: 150.13 g/mol
In chemico test system
- Details on the study design:
- Evaluate method: Evaluate the reactivity of the test item 2-propyn-1-yl 1H-imidazole-1-carboxylate towards cysteine (Cys-) and lysine (Lys-) containing peptides.
Incubate condition: 22 h at 25 °C for the Cys-peptide; 22 h at 25 °C for the Lys-peptide.
The peptide concentration measure method: HPLC-UV.
Replicate: 3
Test item samples: Samples were prepared in triplicate for each peptide. The Cys-peptide samples were pre-pared in 1:10 molar ratio (0.5 mM peptide: 5 mM test item solution), the Lys-peptide sam-ples in 1:50 molar ratio (0.5 mM peptide and 25 mM test item solution) using the stock solutions.
Per sample volume: 1 mL
Results and discussion
- Positive control results:
- a) The mean peptide depletion with 72.83% and a standard deviation of 0.63% of the three replicates of the positive control cinnamaldehyde were in the acceptable range of 60.8 – 100.0 % and < 14.9 %, respectively, for the Cys-peptide.
b) The mean peptide depletion with 21.45% and a standard deviation of 0.20% of three replicates of the positive control 2,3-Butanedione were in the acceptable range of 10.0 – 45.0 % and < 11.6 %, respectively, for the Lys-peptide.
In vitro / in chemico
Resultsopen allclose all
- Key result
- Run / experiment:
- other: mean of 3 repetitions
- Parameter:
- other: Cys-peptide depletion [%]
- Value:
- 99.2 %
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Key result
- Run / experiment:
- other: Mean of 3 repetitions
- Parameter:
- other: Lys-peptide depletion [%]
- Value:
- 24.96 %
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Key result
- Run / experiment:
- other: Mean of lysine and cysteine peptides
- Parameter:
- other: Mean peptide depletion [%]
- Value:
- 62.08 %
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Other effects / acceptance of results:
- OTHER EFFECTS:
- Visible damage on test system: no
DEMONSTRATION OF TECHNICAL PROFICIENCY: Yes. All 10 proficiency chemicals were correctly predicted.
For the Cys-peptide the depletion values for 9 out of the 10 substances, for the Lys-peptide assay all ten values fall within the respective reference range.
ACCEPTANCE OF RESULTS:
- Acceptance criteria met for calibration curve: Yes, coefficient r2 was higher than 0.99 for lysine and cysteine.
- Acceptance criteria met for positive control: Yes, SD of the 3 repetitions for each peptide was 0.63% for Cys-peptide and 0.2% for Lys-peptide which are lower than 14.9% and 11.6% for Cys-peptide and Lys-peptide respectively. The depletion mean rate was 72.83% for Cys-peptide and 21.45% for Lys-peptide which are between 60.8% and 100% for the cysteine and between 10.0% and 45.0% for the Lys-peptide.
- Acceptance criteria met for test item replicates: Yes. The standard deviation for the test item replicates with 0.06% was < 14.9 % for the percent cysteine depletion for the test item. The standard deviation for the test item replicates with 0.15% was < 11.6 % for the percent lysine depletion for the test item.
Any other information on results incl. tables
Table1. Calculated peptide depletion values for the Cys-Peptide
Sample name |
Depletion [%] |
||
Single |
Mean |
SD |
|
Positive control Rep. 1 |
72.51 |
72.83 |
0.63 |
Positive control Rep. 2 |
72.44 |
||
Positive control Rep. 3 |
73.56 |
||
Test item Rep. 1 |
99.13 |
99.20 |
0.06 |
Test item Rep. 2 |
99.22 |
||
Test item Rep. 3 |
99.24 |
Table 2. Calculated peptide depletion values for the Lys-Peptide
Sample name |
Depletion [%] |
||
Single |
Mean |
SD |
|
Positive control Rep. 1 |
21.24 |
21.45 |
0.20 |
Positive control Rep. 2 |
21.46 |
||
Positive control Rep. 3 |
21.65 |
||
Test item Rep. 1 |
24.92 |
24.96 |
0.15 |
Test item Rep. 2 |
24.83 |
||
Test item Rep. 3 |
25.13 |
Applicant's summary and conclusion
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- The DPRA prediction is ”positive” according to the Cysteine 1:10/Lysine 1:50 predic-tion model. Thus, under the experimental conditions reported, the test item 2-propyn-1-yl 1H-imidazole-1-carboxylate shows a reactivity towards the two model synthetic peptides.
This assignment supports the discrimination between skin sensitisers and non-sensitisers in the framework of an integrated approach (IATA).
For sensitising potency assessment within an IATA, the test item 2-propyn-1-yl 1H-imidazole-1-carboxylate could be assigned to the reactivity class that covers high reactivity under the conditions of this study. - Executive summary:
A DPRA skin sensitization test was performed for 2-propyn-1-yl 1H-imidazole-1-carboxylate as part of an integrated approach to testing and assessment (IATA) in accordance to OECD guideline 442C, under GLP conditions.
This in chemicos tudy was performed in order to evaluate the reactivity of the test item 2-propyn-1-yl 1H-imidazole-1-carboxylate towards cysteine (Cys-) and lysine (Lys-) containing peptides.
The calculated peptide depletion could be usedto support the discrimination between skin sensitisers and non-sensitisers. The DPRA is part of a tiered strategy for the evaluation of skin sensitisation potential in the context ofan integrated approach to testing and assessment (IATA).
The test item was incubated for 22 h at 25 °C together with Cys- and Lys-peptides, respectively. The peptide concentration after the incubation period was measured using HPLC-UV.
Three replicates were prepared using 1:10 and 1:50 molar ratio of the test item with the Cys- and Lys-peptides, respectively. Triplicate samples of the solvent without test item were incubated and measured simultaneously.
Under the conditions of the test, the test item 2-propyn-1-yl 1H-imidazole-1-carboxylate could be assigned to the reactivity class that covers high reactivity under the conditions of this study.
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