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EC number: 221-297-5 | CAS number: 3058-38-6
- 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
Endpoint summary
Administrative data
Description of key information
- Not sensitising (OECD 406, GLP, K, rel. 2)
- No alerts for skin sensitisation (OECD QSAR Toolbox profilers, rel.2)
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1976
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Remarks:
- purity of test substance; acclimation period, details on test animals/environmental conditions, detailed test procedure and results not reported
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- Deviations:
- yes
- Remarks:
- purity of test substance; acclimation period, details on test animals/environmental conditions, detailed test procedure and results not reported
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- no
- Remarks:
- pre-GLP
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- At the time of study completion (1976), the LLNA was not available.
- Species:
- guinea pig
- Strain:
- Hartley
- Sex:
- male
- Details on test animals and environmental conditions:
- TEST ANIMALS
- Weight at study initiation: 300-400 g
- Housing: Animals were housed individually
- Diet: Commercial laboratory ration supplemented on alternate days with fresh lettuce or cabbage, ad libitum - Route:
- intradermal
- Vehicle:
- CMC (carboxymethyl cellulose)
- Remarks:
- 1%
- Concentration / amount:
- 0.1%
1st injection of 0.05 mL; other 9 injections of 0.1 mL (10 injections) - Day(s)/duration:
- 2 weeks
- No.:
- #1
- Route:
- intradermal
- Vehicle:
- CMC (carboxymethyl cellulose)
- Remarks:
- 1%
- Concentration / amount:
- 0.05 mL
- Day(s)/duration:
- 24 hours
- No. of animals per dose:
- 10 animals
- Details on study design:
- PRE-TREATMENT: Before each injection, the test site was clipped free of hair with electric small-animal clippers.
INDUCTION EXPOSURE
Test substance was administered in a series of ten "sensitising" injections into the lower back and flanks of the guinea pigs. Injections were made randomly over the test area every other day using tuberculin syringe. The volume of the first injection was 0.05 mL; the other nine injections were each 0.1 mL. Twenty-four hours after each injection, the resulting reaction was scored for redness, height, and diameter. Redness and height were scored as described by Draize method; diameters of reactions were measured in millimeters using micrometer calipers.
CHALLENGE EXPOSURE
Two weeks after administration of the tenth sensitising injection, the lower back and flanks of each experimental guinea pig were clipped free of hair, and a challenge injection of 0.05 mL was administered. Each animal's reactions were graded 24 hours later and compared with those from the sensitizing injections. - Challenge controls:
- None
- Positive control substance(s):
- not specified
- Positive control results:
- None
- Key result
- Reading:
- 1st reading
- Hours after challenge:
- 24
- Group:
- test chemical
- Dose level:
- 0.1%
- No. with + reactions:
- 0
- Clinical observations:
- None
- Remarks on result:
- no indication of skin sensitisation
- Key result
- Reading:
- 1st reading
- Hours after challenge:
- 24
- Group:
- negative control
- Dose level:
- 0.1%
- No. with + reactions:
- 0
- Clinical observations:
- None
- Remarks on result:
- no indication of skin sensitisation
- Group:
- positive control
- Remarks on result:
- not measured/tested
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- Under the test conditions, the test substance is not classified as skin sensitiser, therefore it is not classified according to the annex I of the Regulation EC No. 1272/2008 (CLP) and to the GHS.
- Executive summary:
In a skin sensitisation study, the test substance was administered to group of male Hartley guinea pigs as induction and challenge phase. Test substance was diluted to a concentration of 0.1% with a 1% solution of carboxymethylcellulose. The control group received the 1% solution or of carboxymethylcellulose alone.
Induction phase: Test substance was administered in a series of ten "sensitising" injections into the lower back and flanks of the guinea pigs. The volume of the first injection was 0.05 mL; the other nine injections were each 0.1mL. Twenty-four hours after each injection, the resulting reaction was scored for redness, height, and diameter.
Challenge phase: Two weeks after administration of the tenth sensitising injection, the lower back and flanks of each experimental guinea pig were clipped free of hair, and a challenge injection of 0.05 mL was administered. Each animal's reactions were graded 24 hours later and compared with those from the sensitizing injections.
No skin sensitization reactions were observed in the treated animals.
Under the test conditions, the test substance is not classified as skin sensitiser, therefore it is not classified according to the annex I of the Regulation EC No. 1272/2008 (CLP) and to the GHS.
- Endpoint:
- skin sensitisation, other
- Remarks:
- OECD QSAR Toolbox profilers
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 15 september 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
- OECD QSAR Toolbox v4.1
2. MODEL (incl. version number)
- Structural alerts for protein binding of OECD QSAR Toolbox v4.1:
Protein binding by OASIS
Protein binding by OECD
Protein binding potency
Protein binding potency Cys (DPRA 13%)
Protein binding potency Lys (DPRA 13%)
Protein binding alerts for skin sensitisation by OASIS
Protein binding potency h-CLAT
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles code : Nc1c(c(N)c(c(N)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
CAS Number: 3058-38-6
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached document
5. APPLICABILITY DOMAIN
See attached document
6. ADEQUACY OF THE RESULT
See attached document - Qualifier:
- no guideline required
- Principles of method if other than guideline:
- - Software tool(s) used including version: OECD QSAR Toolbox v4.1
- Model(s) used: Structural alerts for protein binding
- Model description: see field 'Justification for type of information'
- Justification of QSAR prediction: see field 'Justification for type of information' - Remarks on result:
- other: QSAR prediction
- Remarks:
- See 'Any other information on results incl. tables'
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- No protein binding and Skin Sensitisation-relevant structural alerts were triggered for TATB. Since no structural analogues with known experimental data were identified, no read-across exercise could be performed.
- Executive summary:
The key objective of this work was to perform a read-across and QSAR analyses to predict the skin sensitisation potential of TATB using OECD QSAR Toolbox v4.1
This report provides a summary of how the QSAR results were derived using OECD QSAR Toolbox profilers. Please refer to the tool directly to get further information on each of these profilers.
TATB was screened through the 9 Skin Sensitisation profilers (listed in Table 2) incorporated into the OECD QSAR Toolbox v4.1 to identify its protein binding potential. In KREATiS’ opinion, profiling can be considered as an initial screening approach to get a general idea about the Skin Sensitisation potential of TATB on the basis of the triggered structural alerts.
Based on structural similarity, a category was defined to identify structural analogues of TATB, however none of them had any experimental data available therefore no read-across was performed.
Autoxidation, Dissociation, Hydrolysis and Skin Metabolism simulators incorporated into this toolbox were also applied, however no potential metabolites for TATB were identified.
Conclusion: No protein binding (first event of the AOP) and Skin Sensitisation-relevant structural alerts were triggered for TATB. Since no structural analogues with known experimental data were identified, no read-across exercise could be performed.
Referenceopen allclose all
None
Table: Results for skin sensitisation profilers of TATB using the OECD QSAR Toolbox 4.1
Profiler |
Result |
Protein binding by OASIS |
No alert found |
Protein binding by OECD |
No alert found |
Protein binding potency |
Not possible to classify according to these rules (GSH) |
Protein binding potency Cys (DPRA 13%) |
DPRA less than 9% (DPRA 13%) |
Protein binding Lys (DPRA 13%) |
DPRA less than 9% (DPRA 13%) |
Protein binding alerts for skin sensitisation according to GHS |
No alert found |
Protein binding alerts for skin sensitisation by OASIS |
No alert found |
Protein binding Potency h-CLAT |
No alert found |
Respiratory sensitisation |
No alert found |
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
A key study was identified (Newell 1976). In this dermal sensitisation study performed similarly to the OECD guiideline No. 406, the test substance was administered to group of male Hartley guinea pigs as induction and challenge phase. Test substance was diluted to a concentration of 0.1% with a 1% solution of carboxymethylcellulose.
Test substance was administered in a series of ten induction injections (1st 0.05, then 0.1 mL) into the lower back and flanks of the guinea pigs. Twenty-four hours after each injection, the resulting reaction was scored for redness, height, and diameter.
Two weeks after administration of the tenth sensitising injection, the lower back and flanks of each experimental guinea pig were clipped free of hair, and a challenge injection of 0.05 mL was administered. Each animal's reactions were graded 24 hours later and compared with those from the sensitizing injections.
No skin sensitization reactions and no clinical signs were observed in the treated animals.
Under the test conditions, the test substance is not a skin sensitiser.
Moreover, the registered substance was screened through the 9 Skin Sensitisation profilers incorporated into the OECD QSAR Toolbox v4.1 to identify its protein binding potential and the conclusion was that No protein binding and Skin Sensitisation-relevant structural alerts were triggered.
Considering both the results of the in vivo study and the predictions from the OECD QSAR Toolbox v4.1, it is concluded that the test substance is not a skin sensitiser.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Harmonized classification:
The substance has no harmonized classification according to the Regulation (EC) No. 1272/2008.
Self classification:
Based on the available data no additional self-classification is proposed according to the Annex VI of the Regulation (EC) No. 1272/2008 (CLP) and to the GHS.
No data was available for respiratory sensitisation. However, this substance is not a skin sensitizer, therefore according to Figure R.7.3 -2 of the Chapter R.7 (V 4.1 - October 2015) the chemical is not considered as a respiratory sensitizer.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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