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EC number: 947-953-7 | CAS number: -
- 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
- Study period:
- 2018-02-14 to 2018-03-14
- 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:
- Reaction mass of Reaction product of 1-chloro-3-{[1-chloro-3-(dodecyloxy)propan-2-yl]oxy}propan-2-ol with methyl diethanolamine and [3-(dodecyloxy)-2-hydroxypropyl]bis(2-hydroxyethyl)methylammonium chloride
- IUPAC Name:
- Reaction mass of Reaction product of 1-chloro-3-{[1-chloro-3-(dodecyloxy)propan-2-yl]oxy}propan-2-ol with methyl diethanolamine and [3-(dodecyloxy)-2-hydroxypropyl]bis(2-hydroxyethyl)methylammonium chloride
- Test material form:
- other: solid, very viscous yellow paste
Constituent 1
In chemico test system
- Details on the study design:
- TEST-SUBSTANCE PREPARATION
- Stock solution: 100 mM test item solutions
- Vehicle: water
CONTROLS
- Solvent controls:
For both peptides, four sets of solvent controls using acetonitrile instead of test item stock solution were prepared in triplicate (sets A, B1, B2 and C, total 12 samples per peptide)
- Co-elution control:
- Sample prepared from the respective peptide buffer and the test item, but without peptide
- Positive control:
-- Cinnamaldehyde was used as 100 mM solution in acetonitrile for the Cys-peptide.
-- 2,3-Butanedione was used as 100 mM solution in acetonitrile for the Lys-peptide
PEPTIDES
- Cys-Peptide (Cysteine): Sequence: Ac-RFAACAA-COOH (MW = 750.9 g/mol)
- Lys-Peptide (Lysine) Sequence: Ac-RFAAKAA-COOH (MW = 775.9 g/mol)
- Stock solution:
-- 0.667 mM Cys-Peptide solution was prepared by dissolving 22.6 mg of the peptide in 45 mL phosphate buffer, pH 7.5.
-- 0.667 mM Lys-Peptide solution is prepared by dissolving 23.3 mg of the peptide in 45.0 mL ammonium acetate buffer, pH 10.2. (Test 1)
EXPERIMENTAL PROCEDURE
- Two valid experiments were performed (first experiment and verification)
- Replicates: 3 for each peptide
- The positive control, solvent control sets C, and test item samples were incubated in closed amber glass HPLC vials in an incubation chamber at 25.0 ± 2.5 °C for 24 ± 2 h
- Determination remaining non-depleted peptide concentration: HPLC at 220 nm
- Calibration samples: samples of a known peptide concentration are measured in parallel
PREPARATIONS SAMPLES
- Calibration standards were prepared in the appropriate dilution buffer: 0.534 / 0.267 / 0.134 / 0.067 / 0.033 / 0.017 mM peptide
- The Cys-peptide samples were prepared in 1:10 molar ratio (0.5 mM peptide: 5 mM test item), the Lys-peptide samples in 1:50 molar ratio (0.5 mM peptide and 25 mM test item) using the stock solutions. A final volume of 1 mL per sample was prepared for each sample.
MEASUREMENT PEPTIDE CONCENTRATIONS
- Method: HPLC system from Agilent Technologies
- Wavelength: 220 nm and 258 nm
- Detector: UV/VIS-Detector DAD G1315A
DATA EVALUATION
The peptide depletion was calculated for each individual sample using the following equations (shown for Cys-Peptide, Lys-peptide is calculated analogously):
- Peptide depletion C,i = (1-measured peptide peak area in sample/mean peptide peak area in Solvent controls C ) × 100 %
The mean peptide depletion of the Cys-peptide was calculated as follows:
- Peptide depletion Cys = ∑Cys,i = 1,2,3 Peptide depletion i / 3
The mean peptide depletion of the test item was calculated using the following equation:
- Mean peptide depletion [%] = Peptide depletion Cys [%] + Peptide depletion Lys [%] / 2
ACCEPTANCE CRITERIA
- The mean peptide depletion value for the positive control cinnamaldehyde should be 60.8 % - 100 % with a maximum standard deviation (SD) of < 14.9 % for the Cys-peptide
- The mean peptide depletion value for the positive control 2,3-butanedione should be 10 % - 45 % with a maximum standard deviation < 11.6 % for the Lys-peptide
- The maximum standard deviation for the test item replicates should be < 14.9 % for the percent cysteine depletion and < 11.6 % for the percent lysine depletion
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.
Results and discussion
- Positive control results:
- The mean peptide depletion values for the positive controls were fullfilled
In vitro / in chemico
Resultsopen allclose all
- Run / experiment:
- other: first experiment
- Parameter:
- other: Cys-peptide depletion [%]
- Value:
- 7.15
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Remarks on result:
- no indication of skin sensitisation
- Run / experiment:
- other: first experiment
- Parameter:
- other: Lys-Peptide depletion [%]
- Value:
- 1.54
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Remarks on result:
- no indication of skin sensitisation
- Run / experiment:
- other: verification
- Parameter:
- other: Cys-peptide depletion [%]
- Value:
- 11.56
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Remarks on result:
- no indication of skin sensitisation
- Run / experiment:
- other: verification
- Parameter:
- other: Lys-Peptide depletion [%]
- Value:
- 0.5
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Remarks on result:
- no indication of skin sensitisation
- Run / experiment:
- other: Mean first experiment
- Parameter:
- other: Mean peptide depletion [%]
- Value:
- 4.35
- Run / experiment:
- other: Mean verification
- Parameter:
- other: Mean peptide depletion [%]
- Value:
- 6.03
- Other effects / acceptance of results:
- All acceptance criteria were fulfilled
Any other information on results incl. tables
Calculated peptide depletion values for the Lys-Peptide, first experiment:
Sample |
Peptide Depletion |
Mean Peptide Depletion |
SD of Peptide Depletion (%) |
Positive control |
31.30 |
32.76 |
1.548 |
32.52 |
|||
34.44 |
|||
Test item |
0.59 |
1.54 |
2.18 |
0.00 |
|||
4.04 |
Calculated peptide depletion values for the Cys-Peptide, first experiment:
Sample |
Peptide Depletion |
Mean Peptide Depletion |
SD of Peptide Depletion (%) |
Positive control |
74.78 |
77.61 |
2.46 |
78.77 |
|||
79.27 |
|||
Test item |
2.80 |
7.15 |
4.12 |
7.65 |
|||
10.99 |
Calculated peptide depletion values for the Lys-Peptide, verification experiment:
Sample |
Peptide Depletion |
Mean Peptide Depletion |
SD of Peptide Depletion (%) |
Positive control |
24.28 |
26.01 |
2.69 |
24.64 |
|||
29.11 |
|||
Test item |
1.39 |
0.50 |
0.77 |
0.00 |
|||
0.10 |
Calculated peptide depletion values for the Cys-Peptide, verification experiment:
Sample |
Peptide Depletion |
Mean Peptide Depletion |
SD of Peptide Depletion (%) |
Positive control |
79.37 |
81.40 |
2.00 |
81.47 |
|||
83.37 |
|||
Test item |
8.58 |
11.56 |
2.92 |
11.69 |
|||
14.42 |
Applicant's summary and conclusion
- Interpretation of results:
- other:
- Remarks:
- The study alone cannot be used for the classification purpose but in a WoE approach of minimally 2 in vitro assessment representing the key events in AOP
- Conclusions:
- The substance showed minimal reactivity in the DPRA study. The substance was found to be “negative” with minimal reactivity.
- Executive summary:
In the current study the skin sensitisation effect of the test item was assessed in an in chemico assay according to OECD 442C and in compliance to GLP. The study was performed in order to evaluate the reactivity of the test item towards cysteine (Cys-) and lysine (Lys-) containing peptides. Two valid experiments were performed, whereby experiment 2 was conducted in order to verify the results of experiment 1. In both experiments a 100 mM test item solution in water was incubated 24 ± 2 h at 25 °C together with cysteine and lysine peptides, respectively, and the peptide concentration after the incubation 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-peptide, respectively. Triplicate samples of the solvent without test item were incubated and measured in parallel.
The mean peptide depletion in the Lys-peptide and Cys-peptide assay was 4.35 % in experiment 1, therefore the test had to be repeated for verification of this result. The mean peptide depletion in the Lys-peptide and Cys-peptide in the repeated experiment was 6.03 %. The result of the first experiment was considered verified, because the classification is “negative” for both experiments. All acceptance criteria were fulfilled and the study is valid. The DPRA predicition is “negative” with minimal reactivity and can be considered as non-sensitiser.
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