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EC number: 303-153-4 | CAS number: 94158-80-2
- 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 vivo (non-LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: not sensitising; Estimation for Skin Sensitisation for CAS 94158-80-2
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 016
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: As mentioned below
- 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
Test material
- Reference substance name:
- 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt
- EC Number:
- 303-153-4
- EC Name:
- 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt
- Cas Number:
- 94158-80-2
- Molecular formula:
- C28H22ClN9O12S4.xNa
- IUPAC Name:
- trisodium;7-[[2-(carbamoylamino)-4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
- Reference substance name:
- 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt
- IUPAC Name:
- 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt
- Test material form:
- not specified
- Details on test material:
- - Name of test material (as cited in study report):1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt
- Molecular formula : C28H22ClN9O12S4xNa
- Molecular weight : 906.1961 gm /mol
-SMILES:C=CS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(N=Nc4cc5c(cc4S(O)(=O)=O)cc(S(O)(=O)=O)cc5S(O)(=O)=O)c(NC(N)=O)c3)nc(Cl)n2)cc1
Constituent 1
Constituent 2
In vivo test system
Test animals
- Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- Source: Kleintierfarm Madoerin AG, CH 4414, Fuellinsdorf, Switzerland
- Age at study initiation: 8-9 weeks
- Weight at study initiation: Males: 375-473g, Females: 376-495g
- Housing: Individually in Makrolon type-3 cages with standard softwood bedding ("Lignocel", Schill AG, 4132 Muttenz, Switzerland).
- Diet (e.g. ad libitum): Pelleted standard 342 Kliba, Batch 33/86 and 34/87 guinea pig breeding/ maintenance diet ("Kliba", Klingentalmuehle AG, 4303 Kaiseraugst, Switzerland) ad libitum.
- Water (e.g. ad libitum): Community tap water from Itingen ad libitum
- Acclimation period: One week under test conditions after veterinary examination.
ENVIRONMENTAL CONDITIONS
- Temperature (°C): 22 ± 3
- Humidity (%): 40-70
- Air changes (per hr): 10-15
- Photoperiod (hrs dark / hrs light): 12/12
Study design: in vivo (non-LLNA)
Inductionopen allclose all
- Route:
- intradermal and epicutaneous
- Vehicle:
- physiological saline
- Concentration / amount:
- Intradermal injections (0.1 mL/site) at concentrations of 0.1, 0.3, 0.5, 1, 3 and 5 % of the test article.
- Epidermal applications: 3, 5, 10 and 25 % of the test article.
Challengeopen allclose all
- Route:
- epicutaneous, occlusive
- Vehicle:
- physiological saline
- Concentration / amount:
- Intradermal injections (0.1 mL/site) at concentrations of 0.1, 0.3, 0.5, 1, 3 and 5 % of the test article.
- Epidermal applications: 3, 5, 10 and 25 % of the test article.
- No. of animals per dose:
- 10
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- 1st reading
- Hours after challenge:
- 24
- Group:
- test chemical
- No. with + reactions:
- 0
- Total no. in group:
- 10
- Clinical observations:
- not sensitising
- Remarks on result:
- other: Reading: 1st reading. . Hours after challenge: 24.0. Group: test group. No with. + reactions: 0.0. Total no. in groups: 10.0. Clinical observations: not sensitising.
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a"
or "b" or "c" or "d" or "e" or "f" or "g" )
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Moderate reactive AND Moderate
reactive >> Activated 1,3,5-triazine derivatives AND Not possible to
classify according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic phenylureas by
DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Moderate reactive AND Moderate
reactive >> Activated 1,3,5-triazine derivatives by DPRA Cysteine
peptide depletion
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as High reactive AND High reactive
>> Activated 1,3,5-triazine derivatives by DPRA Lysine peptide depletion
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> Michael addition on polarised Alkenes AND Michael addition
>> Michael addition on polarised Alkenes >> Polarised Alkenes - sulfones
AND SNAr AND SNAr >> Nucleophilic aromatic substitution on activated
aryl and heteroaryl compounds AND SNAr >> Nucleophilic aromatic
substitution on activated aryl and heteroaryl compounds >> Activated
aryl and heteroaryl compounds by Protein binding by OASIS v1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> Polarised Alkenes AND Michael addition >> Polarised Alkenes
>> Polarised alkene - sulfinyl AND Michael addition >> Polarised Alkenes
>> Polarised alkene - sulfone AND SNAr AND SNAr >> Nucleophilic aromatic
substitution AND SNAr >> Nucleophilic aromatic substitution >>
Halo-triazines by Protein binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) AND Highly
reactive (GSH) >> Phenyl vinyl sulfone (MA) by Protein binding potency
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Schiff base formation by aldehyde
formed after metabolic activation OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation >> Geminal Polyhaloalkane
Derivatives OR Non-covalent interaction OR Non-covalent interaction >>
DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Primary Aromatic Amines OR Radical OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR
Radical >> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> ROS formation after GSH
depletion (indirect) OR Radical >> ROS formation after GSH depletion
(indirect) >> Quinoneimines OR SN1 OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines
OR SN2 OR SN2 >> Acylation involving a leaving group after metabolic
activation OR SN2 >> Acylation involving a leaving group after metabolic
activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Nucleophilic
substitution at sp3 carbon atom after thiol (glutathione) conjugation OR
SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation >> Geminal Polyhaloalkane Derivatives by DNA
binding by OASIS v.1.4
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) sufonamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
sufonamide group >> Arenesulphonamides OR AN2 OR AN2 >> Nucleophilic
addition at polarized N-functional double bond OR AN2 >> Nucleophilic
addition at polarized N-functional double bond >> Arenesulphonamides by
Protein binding alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.481
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.771
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Conclusions:
- The test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt is estimated to be not sensitizing to the guinea pig skin.
- Executive summary:
The skin sensitization potential for 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)- 4-((4-chloro-6-( (4-(ethenylsulfonyl) phenyl) amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt is estimated using OECD QSAR toolbox version 3.3. The test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4- ((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)- 1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt is estimated to be not sensitizing to the guinea pig skin.
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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