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EC number: 260-925-2 | CAS number: 57741-47-6
- 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
The skin sensitization potential of target chemical Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) was assessedi n various experimental studies which were conducted on guinea pigs and humans for target chemical Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) and its structurally similar read across substancesD & C Red No. 6 (CAS no: 5858-81-1)and D & C Red no. 33 (CAS no: 3567-66-6).The predicted data usingQSAR toolboxhas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) is unable to cause skin sensitization and thus can be considered as not sensitizing. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- not specified
- Specific details on test material used for the study:
- Name: Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate
SMILES:Nc1ccc2cc(S(=O)(=O)O{-}.[Na]{+})cc(O)c2c1N=Nc1ccc(Cl)cc1C(F)(F)F
InChI:1S/C17H11ClF3N3O4S.Na/c18-9-2-4-13(11(6-9)17(19,20)21)23-24-16-12(22)3-1-8-5-10(29(26,27)28)7-14(25)15(8)16;/h1-7,25H,22H2,(H,26,27,28);/q;+1/p-1/b24-23-;
Mol. formula: C17H10ClF3N3NaO4S
Molecular Weight: 467.786 g/mole - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- No data available
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- 48 hours
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 10
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Reading:
- 1st reading
- Hours after challenge:
- 48
- Group:
- test chemical
- Dose level:
- No data available
- No. with + reactions:
- 0
- Total no. in group:
- 10
- Clinical observations:
- No skin sensitization reaction was observed in treated guinea pigs.
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- No skin sensitization reaction was observed in treated guinea pigs.
- Interpretation of results:
- other: Not sensitizing
- Conclusions:
- The chemical Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
- Executive summary:
The skin sensitization potential of Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction AND
Non-covalent interaction >> DNA intercalation AND Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
AND Radical AND Radical >> Radical mechanism via ROS formation
(indirect) AND Radical >> Radical mechanism via ROS formation (indirect)
>> Fused-Ring Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation AND SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Fused-Ring Primary
Aromatic Amines by DNA binding by OASIS v.1.3
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1 >>
Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group AND
Strong binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Anilines
(Unhindered) AND Phenol Amines AND Phenols AND Salt by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group AND
Strong binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, non cyclic structure OR Very strong binder, OH group OR Weak
binder, NH2 group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides by Protein binding
by OASIS v1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "k"
Similarity
boundary:Target:
Nc1ccc2cc(S(=O)(=O)O{-}.[Na]{+})cc(O)c2c1N=Nc1ccc(Cl)cc1C(F)(F)F
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as
4,4'-Methylenedianilines/benzidines (Hepatobiliary toxicity) Rank B OR
Anilines (Hemolytic anemia with methemoglobinemia) Rank A OR Anilines
(Hepatotoxicity) Rank C OR Benzene/ Naphthalene sulfonic acids (Less
susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkyl fluoride AND Alkyl halide
AND Amine AND Anion AND Aromatic compound AND Aryl chloride AND Aryl
halide AND Azo compound AND Cation AND Halogen derivative AND Hydroxy
compound AND Phenol AND Primary amine AND Primary aromatic amine AND
Sulfonic acid derivative by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Diarylether by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alkyl fluoride AND Alkyl halide
AND Amine AND Anion AND Aromatic compound AND Aryl chloride AND Aryl
halide AND Azo compound AND Cation AND Halogen derivative AND Hydroxy
compound AND Phenol AND Primary amine AND Primary aromatic amine AND
Sulfonic acid derivative by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aryl fluoride by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.0777
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.35
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Various studies has been investigated for the test chemical Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs and humans for target chemicalSodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) and its structurally similar read across substancesD & C Red No. 6 (CAS no: 5858-81-1)and D & C Red no. 33 (CAS no: 3567-66-6).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
The skin sensitization potential of Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) was estimated using OECD QSAR toolbox version 3.4 with log Pow as the primary descriptor. The substance Sodium 6-amino-5 -[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) was estimated to be not sensitizing to the skin of guinea pigs. Based on the estimated result Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) failed to induce skin sanitization effects and hence is considered to be not sensitizing to guinea pigs
The Guin JD. (Contact Dermatitis 2003: 49: 217–218) conducted skin sensitization study forstructurally similar read across substanceD & C Red No. 6 (CAS no: 5858-81-1)to determine the allergic contact dermatitis caused by the chemical via performing patch test on human patients. The dye was applied on15patients in Finn Chambers and read first at 2 or (more commonly) 3 days and again at 4–7 days. The reactions of the patients were graded as ‘?+ ‘ , ‘+’ and ‘++’ categories. None of the treated patients showed any signs of allergic contact dermatitis. Hence the chemical D & C Red No. 6 (CAS no: 5858-81-1) can be considered as non-sensitizer to human skin.
The above results were further supported by the Maximization test reported by Scientific Committee on Consumer Safety (SCCS){ Opinion on Acid Red 33 ,Scientific Committee on Consumer Safety (SCCS), SCCP/1102/07} in female 15 (10 test and 5 control)Guinea pig for read across chemical D & C Red no. 33 (CAS no: 3567-66-6). The intradermal induction of sensitization in the test group was performed in the nuchal region with a 5% dilution of the test item in 1% CMC and in an emulsion of Freund's Complete Adjuvant (FCA) / physiological saline. The epidermal induction of sensitization was conducted for 18 hours under occlusion with the test item at 25% in 1% CMC one week after the intradermal induction. The test areas are pretreated with 10 sodium-laureth-sulfates (SLS) 24 hours prior to application of the test item. The animals of the control group were intradermally induced with 1% CMC and FCA/physiological saline and epidermally induced with 1% CMC under occlusion following pre-treatment with 10% SLS. Cutaneous reactions were evaluated at 24 and 48 hours after removal of the dressing. No known skin sensitization reactions were observed in treated as well as control group. Hence the chemical D& C Red no. 33 (CAS no: 3567-66-6) was considered to be not sensitizing.
Thus on the basis of available data for thetarget chemical Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) and its structurally similar read across substancesD & C Red No. 6 (CAS no: 5858-81-1) and D& C Red no. 33 (CAS no: 3567-66-6) ,it can be concluded thatchemical Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) is unable to cause skin sensitization and considered as non-skin sensitizer. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Justification for classification or non-classification
The skin sensitization potential of test substance Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) and its structurally similar read across substancesD & C Red No. 6 (CAS no: 5858-81-1) and D & C Red no. 33 (CAS no: 3567-66-6) were observed in various studies. From the results obtained from these studies it is concluded that the chemical Sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate (CAS No: 57741-47-6) is not likely to cause skin sensitization and hence can be classified as non-skin sensitizer.
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