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EC number: 249-682-3 | CAS number: 29529-99-5
- 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:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 442C (In Chemico Skin Sensitisation: Direct Peptide Reactivity Assay (DPRA))
- Deviations:
- yes
- Remarks:
- These deviations did not influence the quality or integrity of the present study.
- GLP compliance:
- yes (incl. QA statement)
- Type of study:
- direct peptide reactivity assay (DPRA)
- Justification for non-LLNA method:
- This test method is able to detect chemicals that cause skin sensitisation and allows for hazard identification in accordance with UN GHS “Category 1”. Data generated with this method may be not sufficient to conclude on the absence of skin sensitisation potential of chemicals and should be considered in the context of an integrated approach such as IATA, combining them with other complementary information e.g., derived from in vitro assays addressing other key events of the AOP
Test material
- Reference substance name:
- 6-(dibutylamino)-1,3,5-triazine-2,4(1H,3H)-dithione
- EC Number:
- 249-682-3
- EC Name:
- 6-(dibutylamino)-1,3,5-triazine-2,4(1H,3H)-dithione
- Cas Number:
- 29529-99-5
- Molecular formula:
- C11H20N4S2
- IUPAC Name:
- 6-(dibutylamino)-1,3,5-triazine-2,4(1H,3H)-dithione
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
- Positive control results:
- The 100 mM stock solution of the positive control (cinnamic aldehyde) showed high reactivity towards the synthetic peptides. The mean depletion of both peptides was 64.21%.
In vitro / in chemico
Resultsopen allclose all
- Key result
- Run / experiment:
- other: Prediction Model 1 (Cysteine Peptide and Lysine Peptide / Ratio: 1:10 and 1:50)
- Parameter:
- other: mean depletion of both peptides
- Value:
- 21.61
- Vehicle controls validity:
- not specified
- Negative controls validity:
- not specified
- Positive controls validity:
- valid
- Remarks on result:
- positive indication of skin sensitisation
- Remarks:
- The 100 mM stock solution of the test item showed low reactivity towards the synthetic peptides. The mean depletion of both peptides was > 6.38% (21.61%). Based on the prediction model 1 the test item can be considered as sensitiser.
- Key result
- Run / experiment:
- other: Prediction Model 2 (Cysteine Peptide / Test Item Ratio: 1:10)
- Parameter:
- other: Mean Peptide Depletion of both peptides
- Value:
- 42.91
- Vehicle controls validity:
- not specified
- Negative controls validity:
- not specified
- Positive controls validity:
- valid
- Remarks on result:
- positive indication of skin sensitisation
- Remarks:
- Moderate Reactivity
Any other information on results incl. tables
3.1.1. Results of the Cysteine Peptide Depletion
Table7: Depletion of the Cysteine Peptide
Cysteine Peptide |
||||||
Sample |
Peak Area |
Peptide Conc. [mM] |
Peptide Depletion [%] |
Mean Peptide Depletion [%] |
SD of Peptide Depletion [%] |
CV of Peptide Depletion [%] |
Positive Control |
1400.8739 |
0.1518 |
69.77 |
70.12 |
0.39 |
0.56 |
1387.7372 |
0.1504 |
70.05 |
||||
1364.8569 |
0.1479 |
70.54 |
||||
Test Item |
2690.9124 |
0.2910 |
42.02 |
42.91 |
1.32 |
3.07 |
2678.1470 |
0.2897 |
42.29 |
||||
2579.2166 |
0.2790 |
44.42 |
3.1.2. Results of the Lysine Peptide Depletion
Table8: Depletion of the Lysine Peptide
Lysine Peptide |
||||||
Sample |
Peak Area |
Peptide Conc. [mM] |
Peptide Depletion [%] |
Mean Peptide Depletion [%] |
SD of Peptide Depletion [%] |
CV of Peptide Depletion [%] |
Positive Control |
2198.9507 |
0.2087 |
57.98 |
58.30 |
1.46 |
2.50 |
2249.3828 |
0.2136 |
57.02 |
||||
2099.5659 |
0.1992 |
59.88 |
||||
Test Item |
5306.5352 |
0.5059 |
0.00 |
0.31 |
0.27 |
87.15 |
5269.4561 |
0.5023 |
0.44 |
||||
5266.2188 |
0.5020 |
0.50 |
3.1.3. Categorization of the Test Item
Based on the results of the peptide depletion, categorization according to the prediction model might be performed.
Since no co-elution was observed, prediction model 1 based on the combination of cysteine and lysine peptide depletion should be considered.
Table9: Categorization of the Test Item
Prediction Model |
Prediction Model 1 |
Prediction Model 2 |
||||
Test Substance |
Mean Peptide Depletion [%] |
Reactivity Category |
Prediction |
Mean Peptide Depletion [%] |
Reactivity Category |
Prediction |
Test Item |
21.61 |
Low Reactivity |
sensitizer |
42.91 |
Moderate Reactivity |
sensitizer |
Positive Control |
64.21 |
High Reactivity |
sensitizer |
70.12 |
Moderate Reactivity |
sensitizer |
Thein chemicodirect peptide reactivity assay (DPRA) enables detection of the sensitising potential of a test item by addressing the molecular initiating event of the adverse outcome pathway (AOP), namely protein reactivity, by quantifying the reactivity of test chemicals towards synthetic peptides containing either lysine or cysteine. The percentage depletion value of the cysteine and lysine peptide is used to categorize a substance in one of four reactivity classes to support discrimination between skin sensitisers and non-sensitisers.
In the present study 6-(dibutylamino)-1,3,5-triazine-2,4(1H,3H)-dithione was dissolved in methanol based on the results of the pre-experiments
Based on a molecular weight of 272.44 g/mol a 100 mM stock solution was prepared. The test item solutions were tested by incubating the samples with the peptides containing either cysteine or lysine for 24 ± 2 h at 25 ± 2.5 °C. Subsequently samples were analysed by HPLC.
For the 100 mM stock solution of the test item no turbidity or precipitation was observed when diluted with the cysteine peptide solution.After the 24 h±2 h incubation period but prior to the HPLC analysis samples were inspected for precipitation, turbidity or phase separation. Slight precipitation was noted for the samples of the positive control (excluding the co-elution control of the positive control). Samples were not centrifuged prior to the HPLC analysis.
For the 100 mM stock solution of the test item no turbidity or precipitation was observed when diluted with the lysine peptide solution.After the 24 h±2 h incubation period but prior to the HPLC analysis samples were inspected for precipitation, turbidity or phase separation. Phase separation was noted for the samples of the positive control in cluding the co-elution control. Samples were not centrifuged prior to the HPLC analysis.
Since the acceptance criteria for the depletion range of the positive control were fulfilled, the observed precipitations, turbidity and phase separation were regarded as insignificant.
No co-elution of test item with the peptide peaks was observed. Sensitisingpotential of the test item was predicted from the mean peptide depletion of both analysed peptides (cysteine and lysine) by comparing the peptide concentration of the test item treated samples to the corresponding reference control C (RC C).
The 100 mM stock solution of the test item showedlowreactivity towards the synthetic peptides. The mean depletion of both peptides was>6.38% (21.61%). Based on the prediction model 1 the test item can be considered as sensitiser.
The 100 mM stock solution of the positive control (cinnamic
aldehyde) showed high reactivity towards the synthetic peptides. The
mean depletion of both peptides was 64.21%.
The controls confirmed the validity of the study for both, the cysteine and lysine run. For the cysteine run the coefficient of determination for the calibration curve was > 0.99 (0.9999). The mean peptide depletion of the cysteine peptide was between 60.8% and 100% (70.12 %). The mean peptide concentration of reference controls A and reference controls C was between 0.45 and 0.55 mM (RC A: 0.5128 mM, RC Cacetonitrile: 0.5007 mM, RC Cmethanol: 0.5015 mM). The coefficient of variation of the peak areas of reference controls B and reference controls C was < 15%. (RC B: 0.93%, RC Cacetonitrile: 0.84%, RC Cmethanol: 0.92%). The standard deviation of the peptide depletion for the replicates of the positive control as well as for the test item samples was < 14.9% (PC: 0.39%; test item: 1.32%).
For the lysine run the coefficient of determination for the calibration curve was > 0.99 (0.9999). The mean peptide depletion of the lysine peptide was between 40.2% and 69.0% (58.30%).The mean peptide concentration of reference controls A and reference controls C was between 0.45 and 0.55 mM (RC A: 0.4996 mM, RC Cacetonitrile: 0.4989 mM, RC Cmethanol: 0.5046 mM). The coefficient of variation of the peak areas of reference controls B and reference controls C was < 15%. (RC B: 0.24%, RC Cacetonitrile: 0.14%, RC Cmethanol: 0.43%). The standard deviation of the peptide depletion for the replicates of the positive control as well as for the test item samples was < 11.6% (PC: 1.46%; test item: 0.27%).
The data generated with this test should be considered in the context of integrated approached such as IATA, combining the result with other complementary information, e.g. derived fromin vitroassays addressing other key events of the skin sensitisation AOP.
Applicant's summary and conclusion
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- In this study under the given conditions the test item showed low reactivity towards the peptides. The test item can be classified as “sensitiser” in accordance with UN GHS “Category 1”.
The data generated with this method may be not sufficient to conclude on the skin sensitisation potential of chemicals and should be considered in the context of integrated approach such as IATA. - Executive summary:
The in chemico direct peptide reactivity assay (DPRA) enables detection of the sensitising potential of a test item by quantifying the reactivity of test chemicals towards synthetic peptides containing either lysine or cysteine.
In the present study 6-(dibutylamino)-1,3,5-triazine-2,4(1H,3H)-dithione was dissolved in methanol based on the results of the pre-experiments
Based on a molecular weight of 272.44 g/mol a 100 mM stock solution was prepared. The test item solutions were tested by incubating the samples with the peptides containing either cysteine or lysine for 24 ± 2 h at 25 ± 2.5 °C. Subsequently samples were analysed by HPLC.
For the 100 mM stock solution of the test item no turbidity or precipitation was observed when diluted with the cysteine peptide solution.After the 24 h±2 h incubation period but prior to the HPLC analysis samples were inspected for precipitation, turbidity or phase separation. Slight precipitation was noted for the samples of the positive control (excluding the co-elution control of the positive control). Samples were not centrifuged prior to the HPLC analysis.
For the 100 mM stock solution of the test item no turbidity or precipitation was observed when diluted with the lysine peptide solution.After the 24 h±2 h incubation period but prior to the HPLC analysis samples were inspected for precipitation, turbidity or phase separation. Phase separation was noted for the samples of the positive control including the co-elution control. Samples were not centrifuged prior to the HPLC analysis.
Since the acceptance criteria for the depletion range of the positive control were fulfilled, the observed precipitations, turbidity and phase separation were regarded as insignificant.
No co-elution of test item with the peptide peaks was observed. Sensitisingpotential of the test item was predicted from the mean peptide depletion of both analysed peptides (cysteine and lysine) by comparing the peptide concentration of the test item treated samples to the corresponding reference control C (RC C).
The 100 mM stock solution of the test item showedlowreactivity towards the synthetic peptides. The mean depletion of both peptides was >6.38% (21.61%). Based on the prediction model 1 the test item can be considered as sensitiser.
The 100 mM stock solution of the positive control (cinnamic aldehyde) showed high reactivity towards the synthetic peptides. The mean depletion of both peptides was 64.21%.
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