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EC number: 262-538-4 | CAS number: 60958-41-0
- 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
Skin irritation:
The dermal irritation potential of4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acidwas estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acidwas estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results,4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acidcan be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye irritation:
The ocular irritation potential of4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acidwas estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acidwas estimated to be not irritating to the eye of New Zealand White rabbits.
Based on the estimated results,4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acidcan be considered to be not irritating to eye and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: 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 predicted using 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 was done by using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: p-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl] benzenesulphonic acid or Reactive Yellow 15 free acid
- IUPAC name: 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid
- Molecular formula: C20H22N4O11S3
- Molecular weight: 590.609 g/mol
- Smiles : O=S(=O)(OCCS(=O)(=O)c1c(cc(\N=N\[C@@H]2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)c(OC)c1)C)O
- Inchl: 1S/C20H22N4O11S3/c1-12-10-16(17(34-3)11-18(12)36(26,27)9-8-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-4-6-15(7-5-14)37 (28,29)30/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33)/b22-21+
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- not specified
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- No data available
- Observation period:
- No data available
- Number of animals:
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: Not specified
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No indication of irritation estimated
- Interpretation of results:
- other: Not irritating
- Conclusions:
- 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was considered to be not irritating on the skin of New Zealand White Rabbit.
- Executive summary:
The dermal irritation potential of 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
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" )
and ("f"
and (
not "g")
)
)
and "h" )
and "i" )
and "j" )
and "k" )
and "l" )
and ("m"
and "n" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Vinyl Sulfones by US-EPA New
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Schiff base formation AND Schiff
base formation >> Pyrazolones and Pyrazolidinones derivatives AND Schiff
base formation >> Pyrazolones and Pyrazolidinones derivatives >>
Pyrazolones and Pyrazolidinones by Protein binding by OASIS v1.3
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Amides OR
Hydrazines by Aquatic toxicity classification by ECOSAR ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo
by Protein binding by OECD ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >>
Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding
by OECD ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones 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 AN2
>> Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR AN2 >>
Shiff base formation for aldehydes OR AN2 >> Shiff base formation for
aldehydes >> Geminal Polyhaloalkane Derivatives OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation
>> Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA
intercalation >> Quinones OR Non-specific OR Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases OR Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases >> Specific Imine and
Thione Derivatives OR Radical OR Radical >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Amino Anthraquinones 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 >> Radical mechanism via ROS
formation (indirect) >> Hydrazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitro Azoarenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other
Active Groups OR Radical >> Radical mechanism via ROS formation
(indirect) >> p-Substituted Mononitrobenzenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Quinones OR Radical >> Radical
mechanism via ROS formation (indirect) >> Single-Ring Substituted
Primary Aromatic Amines OR Radical >> Radical mechanism via ROS
formation (indirect) >> Specific Imine and Thione Derivatives OR SN1 OR
SN1 >> Alkylation after metabolically formed carbenium ion species OR
SN1 >> Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Nucleophilic
attack after carbenium ion formation OR SN1 >> Nucleophilic attack after
carbenium ion formation >> Specific Acetate Esters OR SN1 >>
Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >>
Nucleophilic attack after diazonium or carbenium ion formation >>
Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Single-Ring Substituted Primary
Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation >> Nitroarenes with
Other Active Groups OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> p-Substituted Mononitrobenzenes OR SN1 >>
Nucleophilic substitution on diazonium ions OR SN1 >> Nucleophilic
substitution on diazonium ions >> Specific Imine and Thione Derivatives
OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate
Esters OR SN2 >> Acylation involving a leaving group OR SN2 >>
Acylation involving a leaving group >> Geminal Polyhaloalkane
Derivatives 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 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN2 >> Alkylation, ring opening SN2 reaction
OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and
Five-Membered Lactones OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation
>> Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with
aziridinium and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >>
Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion
formation (enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Specific Acetate Esters 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 OR SN2
>> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on
activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by
DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
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 >> Unsaturated heterocyclic azo by DNA binding
by OECD ONLY
Domain
logical expression index: "i"
Similarity
boundary:Target:
Cc1cc(N=NC2C(C)=NN(c3ccc(S(O)(=O)=O)cc3)C2=O)c(OC)cc1S(=O)(=O)CCOS(O)(=O)=O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "j"
Similarity
boundary:Target:
Cc1cc(N=NC2C(C)=NN(c3ccc(S(O)(=O)=O)cc3)C2=O)c(OC)cc1S(=O)(=O)CCOS(O)(=O)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Aromatic
compound AND Carbonic acid derivative AND Carboxylic acid derivative AND
Ether AND Heterocyclic compound AND Sulfonic acid AND Sulfonic acid
derivative AND Sulfuric acid derivative AND Sulfuric acid monoester by
Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aryl AND Azo
AND Ether AND Pyrazolone AND Sulfate AND Sulfone AND Sulfonic acid AND
Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by
Organic Functional groups ONLY
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -6.02
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.727
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: 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 predicted using 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 was done by using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: p-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl] benzenesulphonic acid or Reactive Yellow 15 free acid
- IUPAC name: 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid
- Molecular formula: C20H22N4O11S3
- Molecular weight: 590.609 g/mol
- Smiles : O=S(=O)(OCCS(=O)(=O)c1c(cc(\N=N\[C@@H]2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)c(OC)c1)C)O
- Inchl: 1S/C20H22N4O11S3/c1-12-10-16(17(34-3)11-18(12)36(26,27)9-8-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-4-6-15(7-5-14)37 (28,29)30/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33)/b22-21+
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- No data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- No data available
- Observation period (in vivo):
- No data available
- Duration of post- treatment incubation (in vitro):
- No data available
- Number of animals or in vitro replicates:
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: Not specified
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No indication of irritation estimated
- Interpretation of results:
- other: Not irritating
- Conclusions:
- 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was considered to be not irritating to the eye on New Zealand White Rabbits.
- Executive summary:
The ocular irritation potential of 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was estimated to be not irritating to the eye of New Zealand White rabbits.
Based on the estimated results,4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid can be considered to be not irritating to eye and can be classified under the category “Not Classified” as per CLP regulation.
Reference
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" )
and "f" )
and "g" )
and "h" )
and "i" )
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and "q" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Vinyl Sulfones by US-EPA New
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Schiff base formation AND Schiff
base formation >> Pyrazolones and Pyrazolidinones derivatives AND Schiff
base formation >> Pyrazolones and Pyrazolidinones derivatives >>
Pyrazolones and Pyrazolidinones by Protein binding by OASIS v1.3
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Amides OR
Hydrazines by Aquatic toxicity classification by ECOSAR ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo
by Protein binding by OECD ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >>
Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding
by OECD ONLY
Domain
logical expression index: "f"
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 >> Unsaturated heterocyclic azo by DNA binding
by OECD ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "h"
Similarity
boundary:Target:
Cc1cc(N=NC2C(C)=NN(c3ccc(S(O)(=O)=O)cc3)C2=O)c(OC)cc1S(=O)(=O)CCOS(O)(=O)=O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "i"
Similarity
boundary:Target:
Cc1cc(N=NC2C(C)=NN(c3ccc(S(O)(=O)=O)cc3)C2=O)c(OC)cc1S(=O)(=O)CCOS(O)(=O)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Pro-Michael Addition OR
Pro-Michael Addition >> Pro-quinone and related OR Pro-Michael Addition
>> Pro-quinone and related >> Phenylenediamines by Respiratory
sensitisation
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Not categorized by OECD HPV
Chemical Categories
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Diarylide yellow pigments by
OECD HPV Chemical Categories
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Not categorized by OECD HPV
Chemical Categories
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Hydrotrope surfactants by OECD
HPV Chemical Categories
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -6.02
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.01
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
In different studies, 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with human data for target chemical 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid and its structurally similar read across substance aluminium, 6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex (68583-95-9) and functionally similar read across substance Disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate (25956-17-6) . The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
The dermal irritation potential of 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation
The above prediction was supported by experimental data.
The experimental study performed in an OECD GLP laboratory (Sustainability Support Services (Europe) AB has the letter of access) (2017)
The study now reported was designed and conducted to determine the dermal reaction of Aluminium, 6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex in Sprague Dawley rats.
The test item was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment.
The overall irritation score of the substance was obtained to be 0 and no erythema and edema (skin irritation) were observed at the end of 14 days observation period after patch removal. Hence, it was concluded that the substance ‘Aluminium, 6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)a zo]-2-naphthalenesulfonic acid complex’ is non-Irritating to the skin of rats under the experimental conditions tested .
The above experimental data was further supported by experimental study summarized by HSDB (Hazardous Substances Data Bank)for allura red acid dye AC.U.S National Library of Medicine ; 2011 for the functionally similar read across substanceDisodium 6-hydroxy-5-[(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate (25956-17-6).
Prophetic patch test was performed on 200 human subject s for screening the primary irritation caused by the chemical Allura Red AC dye . The chemical Allura Red was applied either as a neat or as a 25% aqueous solution to the skin of 200 human subjects. The initial exposure to the compound was for 72 hours, and this was followed by a 24-hour application 10 to 14 days later. None of the subjects exhibited compound induced irritation. Hence the chemical Allura Red AC dye was considered to be not irritating to the skin of 200 human subjects in a prophetic patch test.
Based on the available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded that 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was not irritating to skin. Itcan be classified under the category “Not Classified” as per CLP regulation.
Eye irritation :
In different studies, 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with human data for target chemical 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid and its structurally similar read across substance aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex (15790-07-5) and functionally similar read across substance Disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate (25956-17-6)
The ocular irritation potential of 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl} diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was estimated to be not irritating to the eye of New Zealand White rabbits.
Based on the estimated results,4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl] phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid can be considered to be not irritating to eye and can be classified under the category “Not Classified” as per CLP regulation.
The above predicted result was supported by experimental study summarized by Sustainability Support Services (Europe) AB for structurally similar read across substance aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex (15790-07-5)
An ocular irritation study was conducted on New Zealand white rabbits in accordance with OECD 405 to assess the irritation parameter of aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex (CAS No: 15790-07-5) 3 female New Zealand White rabbits were used for the study. 0.1g of the undiluted test chemical was instilled in the conjunctival sac of rabbits after gently pulling the lower lid away from the eyeball. The other eye which remained untreated served as a control. The ocular lesions were evaluated at 1, 24, 48 and 72 hours after the treatment. The grades of ocular reactions (conjunctiva, cornea and iris) were recorded at each observation. To determine the reversibility of the effect the animals were observed normally for 21 days. Any other lesions in the eye viz pannus, staining were observed and scored accordingly. Examination of reactions was facilitated by use of biomicroscope and hand slit lamp. Individual animal weights before and during the study was observed.
The overall irritation index of aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was 0.0 after 72 hours.
Also aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex (CAS No: 15790-07-5) did not produce any clinical signs of toxicity throughout the examination period of 21 days.
Hence, under the test conditions, aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex can be concluded to be not irritating to New Zealand White rabbit eyes.
The above experimental result was further supported by experimental study summarized in Environment and Quality of Life - Reports (Seventh Series) Environment and Quality of Life - Reports (Seventh Series) , European Commission (EC) - Scientific Committee on Cosmetology (SCC) , 1988 for thefunctionally similar read across substance Disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate (25956-17-6)
Disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate was used as test material to evaluate eye irritation potential on rabbit.Disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate was subjected to rabbit eye in the concentration 0.1 ml1.0% aqueous solution .No ocular reaction was observed .Hence , Disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate was considered to be not eye irritant.
Based on the available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded that 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was not irritating to eye. Itcan be classified under the category “Not Classified” as per CLP regulation.
Justification for classification or non-classification
Based on the available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded that 4-{4-[(E)-2-{2-methoxy-5-methyl-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl} benzene-1-sulfonic acid was not irritating to skin and eye. Itcan be classified under the category “Not Classified” as per CLP regulation.
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