Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 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. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 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 was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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 the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- 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 - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic actvation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- Prediction is done considering a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- not specified
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- No data
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- 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 was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 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. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 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 was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 8 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 (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and "n" )
and "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 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 >> Flavonoids OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Carbamoylation after isocyanate
formation OR AN2 >> Carbamoylation after isocyanate formation >>
Hydroxamic Acids OR AN2 >> Carbamoylation after isocyanate formation >>
N-Hydroxylamines 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 OR AN2 >> Schiff base formation
>> Dicarbonyl compounds OR AN2 >> Schiff base formation >> Halofuranones
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 >> Acridone, Thioxanthone,
Xanthone and Phenazine Derivatives OR Non-covalent interaction >> DNA
intercalation >> Aminoacridine DNA Intercalators OR Non-covalent
interaction >> DNA intercalation >> Coumarins OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Nitroaromatics 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 >> Generation of ROS by
glutathione depletion (indirect) OR Radical >> Generation of ROS by
glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR
Radical >> Radical mechanism by ROS formation OR Radical >> Radical
mechanism by ROS formation (indirect) or direct radical attack on DNA OR
Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA >> Organic Peroxy Compounds OR Radical >> Radical
mechanism by ROS formation >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Radical >> Radical mechanism via ROS formation
(indirect) OR Radical >> Radical mechanism via ROS formation (indirect)
>> C-Nitroso Compounds OR Radical >> Radical mechanism via ROS formation
(indirect) >> Conjugated Nitro Compounds OR Radical >> Radical mechanism
via ROS formation (indirect) >> Coumarins OR Radical >> Radical
mechanism via ROS formation (indirect) >> Flavonoids OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring
Nitroaromatics 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) >> N-Hydroxylamines OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitro Azoarenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes
with Other Active Groups OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation
(indirect) >> p-Aminobiphenyl Analogs 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
Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines 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 >> DNA bases
alkylation by carbenium ion formed OR SN1 >> DNA bases alkylation by
carbenium ion formed >> Diazoalkanes OR SN1 >> Nucleophilic attack after
carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium
ion formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic attack after
carbenium ion formation >> Pyrrolizidine Derivatives 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 >> Fused-Ring Primary
Aromatic Amines OR SN1 >> Nucleophilic attack after metabolic nitrenium
ion formation >> N-Hydroxylamines OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> p-Aminobiphenyl Analogs OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic
attack after nitrenium and/or carbenium ion formation OR SN1 >>
Nucleophilic attack after nitrenium and/or carbenium ion formation >>
N-Nitroso Compounds OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Conjugated Nitro Compounds OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation >> Nitroaniline
Derivatives 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 >>
Nitrobiphenyls and Bridged Nitrobiphenyls OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> p-Substituted Mononitrobenzenes
OR SN1 >> Nucleophilic substitution after glutathione-induced nitrenium
ion formation OR SN1 >> Nucleophilic substitution after
glutathione-induced nitrenium ion formation >> C-Nitroso Compounds OR
SN1 >> Nucleophilic substitution on diazonium ions OR SN1 >>
Nucleophilic substitution on diazonium ions >> Specific Imine and Thione
Derivatives OR SN1 >> SN1 reaction at nitrogen-atom bound to a good
leaving group or on nitrenium ion OR SN1 >> SN1 reaction at
nitrogen-atom bound to a good leaving group or on nitrenium ion >>
N-Acyloxy(Alkoxy) Arenamides OR SN1 >> SN1 reaction at nitrogen-atom
bound to a good leaving group or on nitrenium ion >>
N-Aryl-N-Acetoxy(Benzoyloxy) Acetamides OR SN2 OR SN2 >> Acylation OR
SN2 >> Acylation >> Hydroxamic Acids 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 OR SN2 >> Alkylation,
direct acting epoxides and related >> Epoxides and Aziridines 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 >> Direct acting epoxides formed after
metabolic activation OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Coumarins OR SN2 >> Direct acting epoxides
formed after metabolic activation >> Quinoline Derivatives OR SN2 >> DNA
alkylation OR SN2 >> DNA alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates 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 >> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Halofuranones 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 at an activated carbon atom OR SN2 >> SN2 at an activated
carbon atom >> Quinoline Derivatives OR SN2 >> SN2 at Nitrogen Atom OR
SN2 >> SN2 at Nitrogen Atom >> N-acetoxyamines 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 OR SN2 >> SN2
reaction at nitrogen-atom bound to a good leaving group OR SN2 >> SN2
reaction at nitrogen-atom bound to a good leaving group >>
N-Acetoxyamines OR SN2 >> SN2 reaction at nitrogen-atom bound to a good
leaving group or nitrenium ion OR SN2 >> SN2 reaction at nitrogen-atom
bound to a good leaving group or nitrenium ion >> N-Acyloxy(Alkoxy)
Arenamides OR SN2 >> SN2 reaction at nitrogen-atom bound to a good
leaving group or nitrenium ion >> N-Aryl-N-Acetoxy(Benzoyloxy)
Acetamides 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"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor AND
Hydrazine by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as alpha,beta-unsaturated carbonyls
OR Aromatic diazo OR Aromatic N-acyl amine OR No alert found by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNS Surface Tension > 62
mN/m AND Group All Melting Point > 200 C AND Group CNS log Kow < 0.5 AND
Group CNS log Kow < -2 AND Group CNS Melting Point > 120 C AND Group CNS
Melting Point > 50 C by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 4
g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR Group All
log Kow < -3.1 OR Group CN Aqueous Solubility < 0.0001 g/L OR Group CN
Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN log
Kow > 5.5 OR Group CN Melting Point > 180 C OR Group CN Molecular Weight
> 290 g/mol OR Group CN Molecular Weight > 540 g/mol OR Group CN Vapour
Pressure < 0.001 Pa OR Group CNHal Aqueous Solubility < 0.001 g/L OR
Group CNHal Aqueous Solubility < 0.1 g/L OR Group CNHal log Kow > 3.8 OR
Group CNHal Molecular Weight > 370 g/mol OR Group CNHal Molecular Weight
> 380 g/mol by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "m"
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: "n"
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: "o"
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: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.92
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.0772
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation and data from read across chemicals have been reviewed to determine the mutagenic nature of
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. The studies are as mentioned below:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 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. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 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 was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
The predicted data for the target chemical is further spported by the data from read across chemicals. The data is as mentioned below:
Chromosomal aberration study was performed by Ishidate et al (Food and chemical toxicology, 1984) to determine the mutagenic nature of structurally and functionally similar read across chemical Food red 102 (RA CAS no 2611 -82 -7; IUPAC name: C.I. Acid Red 18). The cells were exposed to the test material at three different doses with 1 mg/mL being the maximum concentration for 24 and 48 hr. Colcemid (final concn 0.2µg/ml) was added to the culture 2 hr before cell harvesting. The cells were then trypsinized and suspended in a hypotonic KCI solution (0.075 M) for 13 min at room temperature. After centrifugation the cells were fixed with acetic acid-methanol (1:3, v/v) and spread on clean glass slides. After air-drying, the slides were stained with Giemsa solution for 12-15 min. A hundred well-spread metaphases were observed under the microscope. In the present studies, no metabolic activation systems were applied. The incidence of polyploid cells as well as of cells with structural chromosomal aberrations such as chromatid or chromosome gaps, breaks, exchanges, ring formations, fragmentations and others, was recorded on each culture plate. Untreated cells and solvent-treated cells served as negative controls, in which the incidence of aberrations was usually less than 3.0%. The results were considered to be negative if the incidence was less than 4.9%, equivocal if it was between 5.0 and 9.9%, and positive if it was more than 10.0%. Food red 102 did not induce chromosomal aberration in chinese hamster fibroblast cell line CHL and hence is not likely to classify as a gene mutant in vitro.
Ishidate et al also performed bacterial reverse mutation assay with the same read across chemical. Gene mutation toxicity study was performed to determine the mutagenic nature of Food red 102 (RA CAS no 2611 -82 -7). The study was performed using S. typhimurium strains TA92, TA1535, TA100, TA1537, TA94 and TA98 with and without S9 metabolic activation system. The test was performed as per the preincubation assay at six different concentrations with 5 mg/plate being the maximum concentration. The chemical was dissolved in phosphate buffer. Preincubation was performed for 20 mins and the exposure duration was for 48 hrs. The result was considered positive if the number of colonies found was twice the number in the control (exposed to the appropriate solvent or untreated). Food red 102 failed to induce a doubling of revertant colonies over the control using S. typhimurium strains TA92, TA1535, TA100, TA1537, TA94 and TA98 in the presence and absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.
Muzall and Cook (Mutation Research, 1979) peformed gene mutation toxicity for structurally and functionally similar read across chemical FD and C Red no. 2 (RA CAS no 915 -67 -3; IUPAC name: trisodium (4E)-3-oxo-4-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2,7-disulfonate). Spot test was performed at dose levels from 10-250 mg using Salmonella typhimurium strain TA98, TA1537, TA100, TA1535 with and without S9 metabolic activation system. Captan was used as positive control chemical and the solvent control used was DMSO. Mutagenicity was indicated by a clustering of revertant colonies directly around the test material or at the edge of the inhibitory zone. FD&C Red No. 2 did not induce clustering of revertant colonies directly around the test material or at the edge of the inhibitory zone using Salmonella typhimurium strain TA98, TA1537, TA100, TA1535 in the presence and absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.
In the same study by Muzall and Cook, Gene mutation toxicity study was performed to determine the mutagenic nature of structurally and functionally similar read across chemical FD&C Red No. 2 (RA CAS no 915 -67 -3; IUPAC name: trisodium (4E)-3-oxo-4-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2,7-disulfonate). The study was performed as per the plate incorporation assay using Salmonella typhimurium strain TA98, TA1537, TA100, TA1535 with and without S9 metabolic activation system. The 2 ml of liquid top agar was cooled to 45°C and 0.1 ml of a broth cultureof microorganism and test substance in volumes of≤0.4 ml of DMSO was added prior to placing on minimal agar plates. The plates were incubated for 48 h at 37°C and the colonies which reverted to the prototroph were counted and compared to counts on the control plate (containing no test substance) to demonstrate mutagenicity or toxicity. Materials which caused a 2-fold increase of revertants, as compared to the number of spontaneous revertants on the control plates, were denoted as mutagens. Those which reduced the number of revertants were considered inhibitory. FD&C Red No. 2 did not result in a 2-fold increase in the number of revertants as compared to the number of spontaneous revertants on the control plates in Salmonella typhimurium strain TA98, TA1537, TA100, TA1535 in the presence and absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.
Based on the data available for the target chemical and its read across, 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 does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across, 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 (CAS no 60958 -41 -0) does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant as per the criteria mentioned in CLP regulation.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.