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EC number: 820-064-0 | CAS number: 13095-67-5
- 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:
- key study
- Study period:
- 30.10.-02.12.2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 442C (In Chemico Skin Sensitisation: Direct Peptide Reactivity Assay (DPRA))
- GLP compliance:
- yes (incl. QA statement)
- Type of study:
- direct peptide reactivity assay (DPRA)
Test material
- Reference substance name:
- Dipotassium propanedioate
- EC Number:
- 820-064-0
- Cas Number:
- 13095-67-5
- Molecular formula:
- C3H2K2O4
- IUPAC Name:
- Dipotassium propanedioate
Constituent 1
In chemico test system
- Details on the study design:
- TEST-SUBSTANCE PREPARATION
- Stock solution: 100 mM
- Vehicle: dist. water : acetonitrile 1:1 (v/v)
- Reason for the vehicle: The test substance was not soluble in acetonitrile, dist. water, isopropanol
CONTROLS
- Reference controls (RCs) were set up in parallel to sample preparation in order to verify the validity
of the test run.
- Co-elution control: buffer and test substance without the peptide
- Positive control: Cinnamic aldehyde in acetonitrile
PEPTIDES
- Synthetic peptides:
-- 19.43 mg cysteine peptide; amino acid sequence of Ac-RFAACAA; dissolved in 39.98 mL of phosphate buffer pH 7.5; final concentration 0.667 mM
-- 18.43 mg lysine peptide;amino acid sequence of Ac-RFAAKAA; dissolved an ammonium acetate buffer pH 10.2 (35.0 mL); final concentration of 0.667 mM
DOSE GROUPS
- Reference Control C (solvent control) undiluted
- Test Item 100 mM stock solution
- Positive Control 100 mM stock solution
EXPERIMENTAL PROCEDURE
- Replicates: 3 for each peptide
- Determination remaining non-depleted peptide concentration: HPLC at 220 nm: HPLC analysis after solutions were left in the dark at 25 ± 2.5 °C for 24 ± 2 h
tarted 25 ± 2.5 °C for 24 ± 2 h before running the HPLC analysis22 to 26 hours after sample preparation and the analysis time was less than 30 hours.
- Calibration samples: samples of a known peptide concentration are measured in parallel
PREPARATIONS SAMPLES
- Calibration sample was prepared from the peptide stock solution 20% acetonitrile : 80% buffer ( v / v ) using serial concentration: 0.534, 0.267, 0.134, 0.067, 0.033, 0.017 or 0.000 mM peptide
- Test-substance samples: samples were incubated for 24 +/- 2 hours
and visually investigated for any precipitate that may occur during the exposure period.
- Reference controls, co-elution controls as well as the positive control were set up in parallel
- Method: HPLC Agilent 1200 series
- Wavelength: 220 nm and 258 nm
- Detector: UV detector
DATA ANALYSIS
- The percent peptide depletion (PPD) was calculated according to the following formula:
PPD = [ 1 – ( Peptide Peak Area in the Replicate Injection / Mean Peptide Peak Area in the Reference
Control C)] * 100
ACCEPTANCE CRITERIA
The run meets the acceptance criteria if:
- the standard calibration curve has a r² > 0.99,
- the mean percent peptide depletion (PPD) value of the three replicates for the positive control is
between 60.8% and 100% for the cysteine peptide and the maximum standard deviation (SD)
for the positive control replicates is < 14.9%,
- the mean percent peptide depletion (PPD) value of the three replicates for the positive control is
between 40.2% and 69.0% for the lysine peptide and the maximum SD for the positive control replicates is < 11.6%,
- the mean peptide concentration of the three reference controls A replicates is 0.50 ± 0.05 mM,
- the coefficient of variation (CV) of peptide peak areas for the six reference control B replicates
and three reference control C replicates in acetonitrile is < 15.0%.
EVALUATION RESULTS
- Chemical reactivity was determined by mean peptide depletion [%] and was rated as
-- high: mean peptide depletion > 42.47
-- moderate: mean peptide depletion > 22.62 ≤ 42.47
-- low: mean peptide depletion > 6.38 ≤ 22.62
-- minimal: mean peptide depletion ≤ 6.38
High, moderate and low reactivity are evaluated as positive.
- In case the mean peptide depletion cannot be determined due to invalid K-peptide depletion the
evaluation is performed as follows:
-- high: mean peptide depletion > 98.24
-- moderate: mean peptide depletion > 23.09 ≤ 98.24
-- low: mean peptide depletion > 13.89 ≤ 23.09
-- minimal: mean peptide depletion ≤ 13.89
High, moderate and low reactivity are evaluated as positive.
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 63.81%. The controls confirmed the validity of the study for both, the cysteine and lysine run.
In vitro / in chemico
Resultsopen allclose all
- Key result
- Run / experiment:
- other: Cysteine Peptide
- Parameter:
- other: Mean Peptide Depletion [%]
- Value:
- 0.56
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Remarks on result:
- no indication of skin sensitisation
- Key result
- Run / experiment:
- other: Lysine Peptide
- Parameter:
- other: Mean Peptide Depletion [%]
- Value:
- 4.89
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Remarks on result:
- no indication of skin sensitisation
- Key result
- Run / experiment:
- other: Cysteine Peptide and Lysine Peptide
- Parameter:
- other: Prediction Model 1: Mean Peptide Depletion [%]
- Value:
- 2.72
- Remarks on result:
- no indication of skin sensitisation
- Key result
- Run / experiment:
- other: Cysteine Peptide
- Parameter:
- other: Prediction Model 2: Mean Peptide Depletion [%]
- Value:
- 0.56
- Remarks on result:
- no indication of skin sensitisation
- Other effects / acceptance of results:
- All acceptance criteria passed
Any other information on results incl. tables
Results of the Cysteine Peptide Depletion
Sample |
Peptide concentration |
Peptide Depletion |
Mean Peptide Depletion |
SD of Peptide Depletion (%) |
CV (%) |
Positive control |
0.1577 |
70.95 |
71.10 |
0.18 |
0.25 |
0.1571 |
71.06 |
||||
0.1559 |
71.29 |
||||
Test item |
0.5346 |
0.02 |
0.56 |
0.47 |
84.89 |
0.5299 |
0.91 |
||||
0.5307 |
0.75 |
Results of the Lysine Peptide Depletion
Sample |
Peptide concentration |
Peptide Depletion |
Mean Peptide Depletion |
SD of Peptide Depletion (%) |
CV (%) |
Positive control |
0.2164 |
56.37 |
56.51 |
0.47 |
0.83 |
0.2175 |
56.14 |
||||
0.2131 |
57.04 |
||||
Test item |
no |
0.84 |
4.89 |
4.1 |
83.92 |
0.4716 |
4.79 |
||||
0.4505 |
9.04 |
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- In this study under the given conditions the test item showed minimal reactivity towards both peptides. The test item is considered non-sensitiser .
- 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 Dipotassium malonate was dissolved in dist. water : acetonitrile 1:1 (v/v) based on the results of the pre-experiments.
Based on a molecular weight of 180.24 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 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. No precipitation, turbidity or phase separation was observed for the samples of the test item. Precipitation was observed for the samples of the positive control (excluding the co-elution control of the positive control). Samples of the positive control (excluding the co-elution of the positive control) were centrifuged prior to the HPLC analysis.
For the 100 mM 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. No precipitation, turbidity or phase separation was observed for the samples of the test item. Phase separation and turbidity was observed for the samples of the positive control (including the co-elution control of the positive 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. Sensitising potential 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 dist. water : acetonitrile 1:1 (v/v).).
The 100 mM stock solution of the test item showed minimal reactivity towards the synthetic peptides. The mean depletion of both peptides was ≤ 6.38% (2.72%). Based on the prediction model 1 the test item can be considered as non-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 63.81%.
In this study under the given conditions the test item showed minimal reactivity towards both peptides. The test item is considered non-sensitiser. The study was performed according to OECD TG guidelines and in compliance to GLP.
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