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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- 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 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 390.289 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to invertebrate was predicted 4-{4-[(2-methoxy-5-methyl-4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro... (CAS: 60958-41-0). EC50 Intoxication value was estimated to be 390.289 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 4-{4-[(2-methoxy-5-methyl-4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro... (CAS: 60958-41-0) was likely to be not toxic to invertebrate.
- 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 closest read across substances, the toxicity to invertebrate was predicted 4-{4-[(2-methoxy-5-methyl-4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro... (CAS: 60958-41-0). EC50 Intoxication value was estimated to be 390.289 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 4-{4-[(2-methoxy-5-methyl-4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro... (CAS: 60958-41-0) was likely to be not toxic to invertebrate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average 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" )
and ("o"
and "p" )
)
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 >> Coumarins OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain 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 via ROS formation (indirect) 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) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Hydrazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Quinones OR
Radical >> Radical mechanism via ROS formation (indirect) >> Specific
Imine and Thione Derivatives OR SN1 OR SN1 >> Carbenium ion formation OR
SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >>
Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Specific Acetate Esters 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 >> Nitroaniline Derivatives 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, 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 >> 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 sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >>
Alpha-Haloethers by DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Amides AND
Hydrazines by Aquatic toxicity classification by ECOSAR ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates AND SN2 AND SN2 >> SN2
reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom
>> Alkyl diazo by Protein binding by OECD ONLY
Domain
logical expression index: "l"
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=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Amide, aliphatic attach [-C(=O)N]
AND Amino, aliphatic attach [-N<] AND Amino-carbonyl compound
[NCC(=O)-C] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Azomethine,
aliphatic attach [-N=C] AND Carbonyl, aliphatic attach [-C(=O)-] AND
Hydrazine [>N-N<] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach
[>N-] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach
[-O-] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-] AND
Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND Sulfonate,
aromatic attach [-SO2-O] AND Sulfonic [SO2(-OH)-O] by Organic functional
groups (US EPA) ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Amide, aliphatic attach [-C(=O)N]
AND Amino, aliphatic attach [-N<] AND Amino-carbonyl compound
[NCC(=O)-C] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Azomethine,
aliphatic attach [-N=C] AND Carbonyl, aliphatic attach [-C(=O)-] AND
Hydrazine [>N-N<] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach
[>N-] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach
[-O-] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-] AND
Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND Sulfonate,
aromatic attach [-SO2-O] AND Sulfonic [SO2(-OH)-O] by Organic functional
groups (US EPA) ONLY
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.44
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.42
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 closest read across substances, the toxicity to invertebrate was predicted 4-{4-[(2-methoxy-5-methyl-4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro... (CAS: 60958-41-0). EC50 Intoxication value was estimated to be 390.289 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 4-{4-[(2-methoxy-5-methyl-4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro... (CAS: 60958-41-0) was likely to be not toxic to invertebrate.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 390.289 mg/L
Additional information
Following studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of 4-{4-[(2-methoxy-5-methyl-4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro... (CAS: 60958-41-0) towards invertebrate is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to invertebrate was predicted 4-{4-[(2-methoxy-5-methyl-4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro... (CAS: 60958-41-0). EC50 Intoxication value was estimated to be 390.289 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 4-{4-[(2-methoxy-5-methyl-4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro... (CAS: 60958-41-0) was likely to be not toxic to invertebrate.
The above predicted data of target chemical is supported by the experimental study of structurally similar read across Aluminium,6-hydroxy-5- [(2-methoxy-5-methyl-4-sul fophenyl)azo ]-2-naphthalenesulfonic acid complex (CAS: 68583-95-9) from the ABITEC lab 2016, suggests that the Determination of the inhibition of the mobility of daphnids was carried out with the substance Aluminium,6-hydroxy-5- [(2-methoxy-5-methyl-4-sul fophenyl)azo ]-2-naphthalenesulfonic acid complex according to OECD Guideline 202.
A limit test at sample concentration of 100 mg/L was performed. Effects on immobilisation were observed for 48 hours. At 100 mg/l only 8% inhibition was observed, thus it can be concluded that the EC50 was >100 mg/l.
The median effective concentration (EC50) for the test substance, Aluminium, 6-hydroxy-5- [(2-methoxy-5-methyl-4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex, in Daphnia magna was determined to be >100 mg/L for immobilisation effects. Based on this EC50 value and after comparing with CLP criteria for aquatic classification of the substance it is concluded that the substance, Aluminium, 6-hydroxy-5- [(2-methoxy-5-methyl-4-sulfophenyl)azo ]-2-naphthalenesulfonic acid complex does not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna).
Another supporting experimental study for the structurally similar read across 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[(4-sulfo-1-naphthalenyl), sodium salt; Amaranth dye; trisodium 3-hydroxy-4-[(4-sulfonato-1-naphthyl)diazenyl]naphthalene-2,7-disulfonate (CAS: 915-67-3) from the ABITEC lab 2016, also suggests that the Determination of the inhibition of the mobility of daphnids was carried out with the substance 2,7-Naphthalenedisulfonic acid, 3-hydroxy- 4-[(4-sulfo-1-naphthalenyl), sodium salt; Amaranth dye according to OECD Guideline 202.
The limit test wasperformed at 100 mg/l. Effects on immobilisation were observed for 48 hours.
The effective concentration (EC8) for the test substance, 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4- [(4-sulfo-1 -naphthalenyl), sodium salt (Amaranth dye), in Daphnia magna was determined to be 100 mg/L on the basis of mobiity inhibition effects in a 48 hour study.
This value indicates that the substance is likely to be non-hazardous to aquatic invertebrates and can not be classified as toxic as per the CLP criteria.
Thus based on the effect concentrations which is in the range > 100 mg/l to 390.289 mg/l give the conclusion that test substance 4-{4-[(2-methoxy-5-methyl-4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro... (CAS: 60958-41-0) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.
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