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Reaction mass of sulfonium, dodecylethyl[1-(2-methoxy-2-oxoethyl)-3-oxo-3-(pentyloxy)propyl]-, tetrafluoroborate(1-)(1:1) and sulfonium, dodecylethyl[3-methoxy-1-(2-methoxy-2-oxoethyl)-3-oxopropyl]-, tetrafluoroborate(1-)(1:1) and sulfonium, dodecylethyl[3-oxo-1-[2-oxo-2-(pentyloxy)ethyl]-3-(pentyloxy)propyl]-, tetrafluoroborate(1-)(1:1)
EC number: 943-993-4 | 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:
- 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))
- Deviations:
- no
- GLP compliance:
- yes
- Type of study:
- direct peptide reactivity assay (DPRA)
Test material
- Reference substance name:
- (1,5-dimethoxy-1,5-dioxopentan-3-yl)(dodecyl)ethylsulfanium; [1,5-dioxo-1,5-bis(pentyloxy)pentan-3-yl](dodecyl)ethylsulfanium; dodecyl(ethyl)[1-methoxy-1,5-dioxo-5-(pentyloxy)pentan-3-yl]sulfanium; tris(tetrafluoroboranuide)
- EC Number:
- 943-993-4
- Cas Number:
- 2220260-54-6
- Molecular formula:
- not applicable for multi-constituent.
- IUPAC Name:
- (1,5-dimethoxy-1,5-dioxopentan-3-yl)(dodecyl)ethylsulfanium; [1,5-dioxo-1,5-bis(pentyloxy)pentan-3-yl](dodecyl)ethylsulfanium; dodecyl(ethyl)[1-methoxy-1,5-dioxo-5-(pentyloxy)pentan-3-yl]sulfanium; tris(tetrafluoroboranuide)
- Test material form:
- liquid
- Details on test material:
- Multi-constituent substance.
degree of purity: >=94%
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Batch 624730
- Expiration date of the lot/batch: 2017-12
- Purity test date: 05 May, 2017
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Room temperature
- Stability under test conditions: No data
- Vehicle: Acetonitrile
TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: Dissolved in acetonitrile
In chemico test system
- Details on the study design:
- Skin sensitisation (In chemico test system) - Details on study design:
The test article, MTDID 28640, was solubilized in acetone (48.0 mg in 1.589 mL acetone) to yield a final concentration of 100 mM and added to the peptide reactions.
DPRA was run according to Cyprotex SOP-2078. The cysteine peptide was prepared at 0.667 mM in cysteine Reaction buffer and the lysine peptide was prepared at 0.667 mM in Lysine Reaction buffer as outlined in OECD 442c. The reaction mix for cysteine peptide had a 1:10 test peptide to reference article ratio (0.5 mM cysteine to 5 mM reference article). The reaction mix for lysine peptide had a 1:50 peptide to reference article ratio (0.5 mM lysine to 25 mM reference article). Reactions for test and reference articles were run in triplicate. Vehicle control reactions were also made with acetonitrile, acetone or water containing no reference or test articles.
Reference control reactions were prepared by mixing 2.5 mL of acetonitrile with 7.5 mL of the respective buffer. Aliquots of 1 mL were added to 9 glass vials for each peptide and placed at the beginning middle and end of the run sequence. These reactions were used to ensure the consistency of peptide detection during the run. A standard curve was prepared for both peptides by adding 400 μL of acetonitrile to 1600 μL of 0.667 mM peptide to make a 0.534 mM standard. This 0.534 mM standard was serial diluted in 20% acetonitrile/buffer to make a 6-point standard curve. A zero-peptide standard was also included in the standard curve. After 24 ± 2 hours incubation DPRA samples were assayed for peptide depletion via HPLC/UV. The samples were transferred to Western Michigan University Homer Stryker M.D. School of Medicine Innovation Center for peptide assessment via HPLC with gradient elution and UV detections at 220 nm using an Agilent 1100 HPLC equipped with a Photodiode Array. Samples were run on an Agilent Zorbax SB-C-18 column under the conditions described in section 22 of the OECD guideline. Column temperature was 30°C, injection volume 5 μL, and flow rate was 0.35mL/min. Sample analysis was initiated within 24 ±2 hours of the reaction start. Samples were injected once. The first sample was injected at 13:35 on 6/2/17. The final sample was injected at 17:41 on 6/3/17. After determination of peptide remaining in the analysis, percent depletion relative to vehicle controls was calculated relative to no test article (vehicle control) samples. Peptide reactivity was reported as percent depletion and was calculated using the following formula: % Depletion = (1-(test compound area/ vehicle control area)) x 100
Results and discussion
- Positive control results:
- 2,3-Butanedione, the positive control, performed as expected in the assay and was ranked in the correct reactivity class according to the OECD guideline.
In vitro / in chemico
Results
- Key result
- Parameter:
- other: % Depletion DPRA
- Value:
- 43.4
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Remarks on result:
- positive indication of skin sensitisation
- Other effects / acceptance of results:
- - Acceptance criteria met for solvent control: Yes
- Acceptance criteria met for positive control: Yes
MTDID 47403 displayed reactivity with both peptides, particularly the cysteine peptide.
Applicant's summary and conclusion
- Interpretation of results:
- Category 1A (indication of significant skin sensitising potential) based on GHS criteria
- Conclusions:
- Based on the results of the study, MTDID 47403 is predicted to have sensitizing potential within this stage of the skin sensitization AOP.
- Executive summary:
The sensitization potential of MTDID 47403 was examined using the Direct Peptide Reactivity Assay (DPRA). The test was performed under GLP conditions and followed the guidance in OECD 442C (2015). The test article, MTDID 47403, was solubilized in acetonitrile to yield a final concentration of 100 mM. The cysteine peptide was prepared at 0.667 mM in cysteine Reaction buffer and the lysine peptide was prepared at 0.667 mM in Lysine Reaction buffer as outlined in OECD 442C. The reaction mix for cysteine peptide had a 1:10 test peptide to reference article ratio (0.5 mM cysteine to 5 mM reference article). The reaction mix for lysine peptide had a 1:50 peptide to reference article ratio (0.5 mM lysine to 25 mM reference article). Reactions for test and reference articles were run in triplicate. Vehicle control reactions were also made with acetonitrile containing no reference or test articles. Aliquots of 1 mL solubilized test article were added to 9 glass vials for each peptide and placed at the beginning middle and end of the run sequence. These reactions were used to ensure the consistency of peptide detection during the run. A standard curve was prepared for both peptides by adding 400 μL of acetonitrile to 1600 μL of 0.667 mM peptide to make a 0.534 mM standard. This 0.534 mM standard was serial diluted in 20% acetonitrile/buffer to make a 6-point standard curve. A zero-peptide standard was also included in the standard curve. After 24 ± 2 hours incubation DPRA samples were assayed for peptide depletion via HPLC/UV. Samples were run on an Agilent Zorbax SB-C-18 column under the conditions described in section 22 of the OECD guideline. Column temperature was 30°C, injection volume 5 μL, and flow rate was 0.35mL/min. Sample analysis was initiated within 24 ±2 hours of the reaction start. Samples were injected once. After determination of peptide remaining in the analysis, percent depletion relative to vehicle controls was calculated relative to no test article (vehicle control) samples. Peptide reactivity was reported as percent depletion and was calculated using the following formula: % Depletion = (1-(test compound area/ vehicle control area)) x 100 MTDID 47403 showed precipitation in the lysine reaction Reactions containing precipitate were spun at 400xg for 5 minutes prior to running HPLC analysis. Because reaction with the peptide was observed (despite precipitation) the OECD guideline allows for prediction of sensitization potential. A percent depletion DPRA of 43.4% (76% Cysteine, 10.7% Lysine) was observed for MTDID 47403 indicating a high reactivity class (42.47% < Mean % Depletion ≤ 100%). Based on the results of the study, MTDID 47403 is predicted to have sensitization potential within this stage of the skin sensitization AOP.
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