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EC number: 947-711-0 | 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:
- from 2018-01-03 to 2018-02-27
- 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))
- Deviations:
- no
- GLP compliance:
- yes
- Type of study:
- direct peptide reactivity assay (DPRA)
Test material
- Reference substance name:
- Reaction mass of 1-[rac-(1R,6S)-2,2,6-trimethylcyclohexyl]pentan-3-ol isomer 1 and 1-[rac-(1S,6S)-2,2,6-trimethylcyclohexyl]pentan-3-ol
- EC Number:
- 947-711-0
- Molecular formula:
- C14H28O
- IUPAC Name:
- Reaction mass of 1-[rac-(1R,6S)-2,2,6-trimethylcyclohexyl]pentan-3-ol isomer 1 and 1-[rac-(1S,6S)-2,2,6-trimethylcyclohexyl]pentan-3-ol
Constituent 1
In chemico test system
- Details on the study design:
- Skin sensitisation (In chemico test system) - Details on study design:
Synthetic peptides:
Cysteine- (SPCC) containing peptide: Ac-RFAACAA-COOH (MW=750.9 g/mol)
Lysine- (SPCL) containing peptide: Ac-RFAAKAA-COOH (MW=775.9 g/mol)
Material and technical equipment:
- System 1 (used for Cysteine Reactivity Assay)
Surveyor MS HPLC pump
MPS 3C autosampler
LC Column oven 300
Surveyor PDA detector
- System 2 (used for Lysine Reactivity Assay)
Surveyor MS HPLC pump
HTC PAL autosampler
Column Oven #151006
Surveyor PDA detector
Controls:
For Cysteine Reactivity Assay:
Positive control (PC): Cinnamic aldehyde, prepared as 100 mM in ACN, SPCC stock solution and ACN
Co-elution control: Phosphate buffer pH 7.5, ACN and the test substance without peptide.
For Lysine Reactivity Assay:
Positive control (PC): Cinnamic aldehyde, prepared as 100 mM in ACN, and SPCL stock solution
Co-elution control: Ammonium acetate buffer pH 10.2 and the test substance without peptide.
Test substance preparation:
33.21 mg and 35.25 mg of test item were pre-weighed into a clean amber glass vial and dissolved, just before use, in 1563 µL and 1659 µL ACN, respectively, to obtain 78.2 mM solutions. No correction for the purity/composition of the test item was performed.
Vehicle: Acetonitrile, ACN
Reason for the vehicle: A solubility test to assesse the test items solubility in different solvents was performed before the main test. ACN was chosed as the best solvent in which the test item dissolved and did not for precipitation or cloudy solution.
Test Item Samples:
- Test item solution, ACN and SPCC stock solution
- Test item and SPCL stock solution
Preparation of peptide stock solutions:
SPCC - A stock solution of 0.667 mM SPCC (0.501 mg SPCC/mL) was prepared by dissolving 10 mg of SPCC in 19.96 mL phosphate buffer pH 7.5. The mixture was stirred for 5 minutes followed by 5 minutes sonication. Three 0.5 mM SPCC reference control (RC) solutions (RCcysA, RCcysB and RCcysC) were prepared in amber vials by mixing 750 µL of the 0.667 mM SPCC stock solution with 250 µL ACN.
SPCL - A stock solution of 0.667 mM SPCL (0.518 mg SPCL/mL) was prepared by dissolving 10 mg of SPCL in 19.31 mL of ammonium acetate buffer pH 10.2 followed by stirring for 5 minutes. Three 0.5 mM SPCL reference control (RC) solutions (RClysA, RClysB and RClysC) were prepared in amber vials by mixing 750 µL of the 0.667 mM SPCL stock solution with 250 µL ACN.
Experimental procedure:
After preparation, the samples were placed in the autosampler in the dark and incubated at 25 ± 2.5 °C. The incubation period was 24.5 hours for RCcysB-samples and 23 hours for the RClysB-samples. All samples were analysed with HPLC-PDA analysis. Prior to HPLC PDA analysis the samples were visually inspected for precipitation.
Results and discussion
In vitro / in chemico
Resultsopen allclose all
- Key result
- Parameter:
- other: mean % SPCC depletion
- Value:
- 0.46
- Positive controls validity:
- valid
- Remarks:
- 78.3 %
- Key result
- Parameter:
- other: mean % SPCL depletion
- Value:
- 0
- Positive controls validity:
- valid
- Remarks:
- 52.8 %
- Key result
- Parameter:
- other: mean % depletion
- Value:
- 0.23
- Positive controls validity:
- valid
- Other effects / acceptance of results:
- OTHER EFFECTS:
Formation of precipitation of the test item by addition of peptide solution.
Any other information on results incl. tables
Upon preparation as well as after incubation of the SPCC and SPCL test item samples, a precipitate was observed.
In the cysteine reactivity assay the test item showed 0.46 % SPCC depletion while in the lysine reactivity assay the test item showed 0.0 % SPCL depletion. The mean of the SPCC and SPCL depletion was 0.23 % and as a result the test item was negative in the DPRA and was classified in the “no or minimal reactivity class” when using the Cysteine 1:10 / Lysine 1:50 prediction model. Therefore, the test item was considered to be negative in the DPRA.
Since no correction was used to prepare the test item stock solution in ACN, the prepared test item stock solution had a concentration of 78.2 mM instead of the desired 100 mM and the SPCC and SPCL incubations were performed at lower concentrations than intended. However, since at this lower concentration precipitation was already observed upon addition of the test item to the SPCC and SPCL peptide solutions, not applying a correction factor to correct for the purity (78.2 %) of the test item had no impact on the outcome of the study.
Table 1. SPCC and SPCL Depletion, DPRA Prediction and Reactivity Classification for the Test Item
SPCC depletion |
SPCL depletion |
Mean of SPCC and SPCL depletion |
DPRA prediction and reactivity classification |
|||
Mean |
± SD |
Mean |
± SD |
Cysteine 1:10 / Lysine 1:50 prediction model |
||
Test item |
0.46 % |
±0.43 % |
0.0 % |
±0.0 % |
0.23 % |
Negative: No or minimal reactivity |
SD = Standard Deviation
Table 2. SPCC Peak Area, Concentration and Depletion of the Cinnamic Aldehyde Positive Control Samples
Sample code |
Peak area at 220 nm (µAU) |
Concentration (mM) |
SPCC Depletion |
PCcys-1 |
567923 |
0.112 |
77.0 % |
PCcys-2 |
568110 |
0.112 |
77.0 % |
PCcys-3 |
476032 |
0.093 |
80.7 % |
|
Mean |
78.3 % |
|
|
SD |
2.1 % |
Table 3. SPCC Peak Area, Concentration, Depletion and Area Ratio (A220/A258) of the Test Item Samples
Sample code |
Peak area at 220 nm (µAU) |
Concentration (mM) |
SPCC Depletion |
Peak area at 258 nm (µAU) |
Area ratio (A220/A258) |
209239/A-cys-1 |
2450576 |
0.502 |
0.8 % |
124186 |
19.73 |
209239/A-cys-2 |
2457863 |
0.504 |
0.5 % |
126457 |
19.44 |
209239/A-cys-3 |
2483781 |
0.509 |
0.0 % |
128952 |
19.26 |
|
Mean |
0.46 % |
NA |
19.48 |
|
|
SD |
0.43% |
NA |
0.24 |
NA = Not applicable
Table 4. SPCL Peak Area, Concentration and Depletion of the Cinnamic Aldehyde Positive Control Samples
Sample code |
Peak area at 220 nm (µAU) |
Concentration (mM) |
SPCL Depletion |
PClys-1 |
1108440 |
0.234 |
51.1 % |
PClys-2 |
1055792 |
0.222 |
53.4 % |
PClys-3 |
1049112 |
0.221 |
53.7 % |
|
Mean |
52.8 % |
|
|
SD |
1.4 % |
Table 5. SPCL Peak Area, Concentration and Depletion and Area Ratio (A220/A258) of the Test Item Samples
Sample code |
Peak area at 220 nm (µAU) |
Concentration (mM) |
SPCL Depletion |
Peak area at 258 nm (µAU) |
Area ratio (A220/A258) |
209239/A-lys-1 |
2347019 |
0.513 |
0.0 % |
146582 |
16.01 |
209239/A-lys-2 |
2277900 |
0.497 |
0.0 % |
145013 |
15.71 |
209239/A-lys-3 |
2302332 |
0.503 |
0.0 % |
146599 |
15.70 |
|
Mean |
0.0 % |
NA |
15.81 |
|
|
SD |
0.0 % |
NA |
0.18 |
Applicant's summary and conclusion
- Interpretation of results:
- other: inconclusive for dendritic cells activation (due to precipitation)
- Conclusions:
- In conclusion, the test item was negative in the DPRA and was classified in the “no or minimal reactivity class” when using the Cysteine 1:10 / Lysine 1:50 prediction model. However, since precipitation was observed upon addition of the test item to the SPCC and SPCL peptide solutions, the result is regarded as 'inconclusive for dendritic cells activation (due to precipitation)'.
- Executive summary:
A study according to OECD TG 442C - Direct Peptide Reactivity Assay (DPRA) was conducted under GLP to determine the reactivity of the test item towards model synthetic peptides containing either cysteine (SPCC) or lysine (SPCL). After incubation of the test item with SPCC or SPCL for 24 hours at 25 °C, the relative peptide concentration was determined by HPLC-PDA detection at 220 and 258 nm. As reference control cinnamic aldehyde was used. The test item was tested at test concentration of 78.2 mM and the reference item at 100 mM. As a vehicle acetonitrile (ACN) was used. Synthetic peptide control solutions of SPCC (containing Ac-RFAACAA-COOH) and SPCL (containing Ac-RFAAKAA-COOH) were prepared in ACN. Co-eluent samples containig only the test item and the respective buffer were also tested under the same conditions. After the incubation period samples were injected directly into the HPL-PDA system. The concentration of SPCC or SPCL was photometrically determined at 220 and 258 nm. The ratio of the 220 nm peak area and the 258 nm peak was used as an indicator of co-elution. The mean Percent Cysteine Depletion and Percent Lysine Depletion were calculated for the test item. By using the Cysteine 1:10 / Lysine 1:50 prediction model, the threshold of 6.38 % average peptide depletion was used to support the discrimination between a skin sensitizer and a non-sensitizer. Following this model, the mean % SPCC depletion of the test item was 0.46 % and the mean % SPCL depletion was 0 %. The average % depletion of the test item was determined to be 0.23 %. The reference control showed mean % SPCC depletion of 78.3 % and a mean % SPCL depletion of 52.8 %. All validity criteria were met and the test is considered as valid. As a precipitation was observed after adding the peptide solutions to the test item, the result is regarded as 'inconclusive for dendritic cells activation (due to precipitation)'.
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