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EC number: 244-479-6 | CAS number: 21615-47-4
- 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:
- 01 Mar - 03 Apr 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 442C (In Chemico Skin Sensitisation: Direct Peptide Reactivity Assay (DPRA))
- Version / remarks:
- 04 Feb 2015
- Deviations:
- yes
- Remarks:
- No reference to historical positive control and reference control data.
- GLP compliance:
- yes
- Type of study:
- direct peptide reactivity assay (DPRA)
Test material
- Reference substance name:
- Ammonium undecafluorohexanoate
- EC Number:
- 244-479-6
- EC Name:
- Ammonium undecafluorohexanoate
- Cas Number:
- 21615-47-4
- Molecular formula:
- C6H4F11NO2
- IUPAC Name:
- 2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanoic acid, ammonium salt (1:1)
- Test material form:
- solid
Constituent 1
In chemico test system
- Details on the study design:
- TEST METHOD
The DPRA is an in chemico test system proposed to address the molecular reaction event of the skin sensitisation adverse outcome pathway, protein reactivity, by substance towards model synthetic peptides containing either lysine or cysteine. The DPRA quantifies the free concentration of cysteine- or lysine-containing peptide following incubation with the test substance. Relative peptide concentration is measured by HPLC with gradient elution and UV detection at 220 nm. Cysteine- and lysine peptide percent depletion values are then calculated and used in the prediction model. This allows the assigning of the test substance to one of four reactivity classes used to support the discrimination between sensitisers and non-sensitisers.
TEST SYSTEM
- Supplier: Scrum
Synthetic cysteine-containing peptide:
- Lot. number: 15611
- Purity: 92.81%
Synthetic lysine-containing peptide:
- Lot. number: 16335
- Purity: 93.21%
SOLVENT CONTROL AND ASSESSMENT OF TEST ITEM SOLUBILITY
- Solvent: acetonitrile
- Lot. number: KPE0556
- Purity: 100%
The test substance was dissolved at the concentration of 100 mM in acetonitrile which is recommended as a solvent in OECD TG442C. The lot of the acetonitrile used in this study was confirmed not to affect the stability of the peptides.
POSITIVE CONTROL
- Substance: cinnamaldehyde
- Lot. number: ECL6837
- Purity: 99.1%
The positive control was prepared at a concentration of 100 mM.
REFERENCE CONTROL PREPARATION
For each peptide reference controls were prepared by mixing 750 μL of the 0.667 mM standard stock solution with 250 μL of acetonitrile.
PEPTIDE STOCK SOLUTION PREPARATION
Synthetic cysteine-containing peptide:
- Solvent: phosphate buffer (pH 7.5)
- Concentration: 0.667 mM
Lysine-containing peptide:
- Solvent: ammonium acetate buffer (pH 10.2)
- Concentration: 0.667 mM
INCUBATION CONDITIONS OF THE TEST SUBSTANCE WITH THE PEPTIDE SOLUTIONS
- Peptide to test substance ratios: Cysteine-containing peptide: 1:10 (0.5 mM peptide, 5 mM test substance/positive control); Lysine-containing peptide: 1:50 (0.5 mM peptide, 25 mM test substance/positive control)
Test substance reaction solutions were visually inspected immediately after the preparation and 22 hours after the preparation. No suspension or precipitation were observed.
- Temperature used during treatment / exposure: 25 °C
- Duration of treatment / exposure: at least 24 h prior to initiation of the analysis run
NUMBER OF REPLICATES
for each peptide: triplicates for treatment and control
HIGH PERFORMANCE LIQUID CHROMATOGRAPHY
- Specification of the device: Hitachi High-Technologies L-2130 pump A and B, L-2200 auto sampler, L-2400 wavelength detector, L-2300 column oven and EZChrom Elite data processor
- Column: L-column2 ODS (2.1mm I.D. x 100 mm, CERI)
- HPLC mobile phase:
A: 0.1% (v/v) trifluoracetic acid in aqueous solution
B: 0.085% (v/v) trifluoracetic acid in acetonitrile solution
- Flow: 0.35 mL/min
- Gradient:
Time (min): 0, 10,10.5, 12.5, 13, 20
%A: 90, 75, 10, 10, 90, 90
% B: 10, 25, 90, 90, 10, 10
- Detector Wavelength: 220 nm
- Calibration standard concentrations of both peptides: 0.267, 0.134, 0.0667, 0.0334 and 0.0167 mM
- Column temperature: 30 °C
Results and discussion
In vitro / in chemico
Resultsopen allclose all
- Key result
- Run / experiment:
- other: ≥ 24 h incubation
- Parameter:
- other: % depletion of cysteine-containing peptide
- Remarks:
- (mean value of 3 replicates)
- Value:
- 1.3 %
- Vehicle controls validity:
- valid
- Negative controls validity:
- not applicable
- Positive controls validity:
- valid
- Key result
- Run / experiment:
- other: ≥ 24 h incubation
- Parameter:
- other: % depletion of lysine-containing peptide
- Remarks:
- (mean value of 3 replicates)
- Value:
- 100 %
- Vehicle controls validity:
- valid
- Negative controls validity:
- not applicable
- Positive controls validity:
- valid
- Key result
- Run / experiment:
- other: ≥ 24 h incubation
- Parameter:
- other: % overall mean depletion
- Value:
- 50.7 %
- Vehicle controls validity:
- not applicable
- Negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Other effects / acceptance of results:
- TEST-SPECIFIC CONFOUNDING FACTORS
- Other confounding effects: No co-elution of the test substance occurred during the assay.
ACCEPTANCE OF RESULTS:
- Acceptance criteria met for negative control: yes
- Acceptance criteria met for positive control: yes
- Acceptance criteria met for variability between replicate measurements: yes
Any other information on results incl. tables
Table 3. Mean peptide depletion of cysteine-containing peptide.
|
Peak area |
Peptide depletion (%) |
||||||
Individual |
Mean |
SD |
CV (%) |
Individual |
Mean |
SD |
CV (%) |
|
Positive control |
534167 |
530888 |
6728 |
1.3 |
74.3 |
74.5 |
0.3 |
0.4 |
535349 |
74.3 |
|||||||
523149 |
74.8 |
|||||||
Test substance |
2067534 |
2053358 |
15204 |
0.7 |
0.6 |
1.3 |
0.7 |
53.8 |
2037301 |
2.0 |
|||||||
2055238 |
1.2 |
CV: Coefficient of Variation
Table 4. Mean peptide depletion of lysine-containing peptide.
|
Peak area |
Peptide depletion (%) |
||||||
Individual |
Mean |
SD |
CV (%) |
Individual |
Mean |
SD |
CV (%) |
|
Positive control |
806013 |
834673 |
30312 |
3.6 |
54.4 |
52.8 |
1.7 |
3.2 |
866403 |
51.0 |
|||||||
831603 |
52.9 |
|||||||
Test substance |
0 |
0 |
0 |
- |
100.0 |
100.0 |
0.0 |
0.0 |
0 |
100.0 |
|||||||
0 |
100.0 |
CV: Coefficient of Variation
Applicant's summary and conclusion
- Interpretation of results:
- other: skin sensitising potential based on the key event “protein reactivity”
- Conclusions:
- Under the conditions of the Direct Peptide Reactivity Assay the test substance showed a mean cystein and lysine peptide depletion of 50.7%, thus the peptide reactivity is classified as high and the prediction for skin sensitivity is positive. There is regulatory acceptance in the EU for the application of the Direct peptide reactivity assay to address key event 1: peptide/protein binding in the skin sensitisation Adverse Outcome Pathway. Under the conditions of the test, the test substance showed reactivity towards selected proteins. The result is not conclusive with respect to the non-classification or classification as skin sensitiser of the test substance and therefore further evaluation and/or data generation is required.
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