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EC number: 269-197-0 | CAS number: 68189-39-9
- 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 the test material: 7-acetamido-4-hydroxy-3-[(E)-2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]naphthalene-2-sulfonic acid
- IUPAC name: 7-acetamido-4-hydroxy-3-[(E)-2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]naphthalene-2-sulfonic acid
- Molecular formula: C20H19N3O11S3
- Molecular weight: 573.578 g/mol
- Smiles: c1c(c(c(c2ccc(cc12)NC(=O)C)O)\N=N\c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
-InChI:1S/C20H19N3O11S3/c1-12(24)21-15-4-7-17-13(10-15)11-18(36(28,29)30)19(20(17)25)23-22-14-2-5-16(6-3-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/b23-22+
- 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
- Limit test:
- no
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 631.974 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 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9). Intoxication value was estimated to be 631.974 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9) was likely to be not toxic to aquatic 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 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9). Intoxication value was estimated to be 631.974 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9) was likely to be not toxic to aquatic 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" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and "u" )
and "v" )
and "w" )
and ("x"
and (
not "y")
)
)
and "z" )
and ("aa"
and "ab" )
)
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 Acylation AND Acylation >> Ester
aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein
binding by OASIS v1.3
Domain
logical expression index: "c"
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 by Protein binding by
OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Amides AND
Phenol Amines AND Phenols by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
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 reactive oxygen species OR Radical
>> Generation of reactive oxygen species >> Thiols 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 >> Polynitroarenes OR
Radical >> Radical mechanism via ROS formation (indirect) 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) >> Nitroarenes
with Other Active Groups 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 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 reduction and nitrenium ion formation 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 >> Polynitroarenes 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 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: "g"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate reactive OR Moderate
reactive >> Five-membered heterocyclic urea by DPRA Cysteine peptide
depletion
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Very strong binder, OH group OR
Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >> Ester
aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein
binding by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >> Ester
aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein
binding by OASIS v1.3
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as SN2 >> Nucleophilic substitution
at sp3 carbon atom >> alpha-Activated haloalkanes by Protein binding by
OASIS v1.3
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >> Ester
aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein
binding by OASIS v1.3
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition by Protein
binding by OASIS v1.3
Domain
logical expression index: "q"
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 by Protein binding by
OECD
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Acylation >> Direct Acylation
Involving a Leaving group >> Azlactone by Protein binding by OECD
Domain
logical expression index: "s"
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 by Protein binding by
OECD
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Acylation >> Isocyanates and
Related Chemicals OR Acylation >> Isocyanates and Related Chemicals >>
Thiocyanates-Acylation OR Michael addition OR Michael addition >>
Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised
alkene - ketones OR No alert found OR SN2 OR SN2 >> SN2 reaction at a
sulphur atom OR SN2 >> SN2 reaction at a sulphur atom >>
Thiocyanates-SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2
reaction at sp3 carbon atom >> Allyl acetates and related chemicals by
Protein binding by OECD
Domain
logical expression index: "u"
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: "v"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR Toluene and small alkyl toluene
derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Aryl AND Azo AND Carboxamide AND
Fused carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfate AND
Sulfone AND Sulfonic acid by Organic Functional groups ONLY
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.44
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.5
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 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9). Intoxication value was estimated to be 631.974 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9) was likely to be not toxic to aquatic invertebrate.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 631.974 mg/L
Additional information
Following studies include predicted data and the experimental studies for the structurally similar read across to conclude the toxicity extent of 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9) towards aquatic 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 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9). Intoxication value was estimated to be 631.974 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9) was likely to be not toxic to aquatic invertebrate.
The predicted data for the target chemical is supported by the experimental study of structurally similar read across disodium 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate (CAS: 3734 -67 -6) from ABITEC reports suggests that To study the effects of Acid Red 1 (Red 2G); disodium 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate on aquatic invertebrate test was carried out according to the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test).
The solution 100 mg/L was prepared by dissolving red powder in reconstituted water. The solution was kept 30 min in ultrasonic bath.
The study was carried out with 5 daphnia magna per vessel under static condition at temp 18°C, pH of 8.2, dissolved oxygen 7.6 mg/L and above at end of test, the inhibition of mobility of daphnids was determined during the test.
The effective concentration EC50 to 50% of daphnia magna for Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate in 48 hr is 100 mg/L. It can be concluded from the value that the Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate is not toxic to the aquatic invertebrate and can be considered as "not classified" as per the classification crietria fro aquatic environment.
Similar experimental study of another structurally similar read across Tetrasodium 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonate (CAS: 17095 -24 -8) from Authoritative database J-Check also assists that the Short-term toxicity to aquatic invertebrates test was carried out according to the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)to study the effects ofTetrasodium 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonate on aquatic invertebrate.
Mobility of 50% population of daphnia magna was measured during the test. The effective concentration EC50 to 50% population of daphnia magna for Tetrasodium 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonate on aquatic invertebrate in 48 hr is >1000 mg/L. It can be concluded from the value that the Tetrasodium 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonate is not toxic to the aquatic invertebrate and can be considered as “not classified” as per the classification criteria for aquatic environment.
Thus based on the effect concentrations which is in range of 100 mg/l to >1000 mg/L gives the conclusion that test substance 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9) was likely to be not toxic to invertebrate at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.
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.