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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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 72 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 300.026 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- 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 algae was predicted 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9). Growth rate value was estimated to be 300.026 mg/l for Pseudokirchneriella subcapitata for 72 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 algae.
- 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 algae was predicted 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9). Growth rate value was estimated to be 300.026 mg/l for Pseudokirchneriella subcapitata for 72 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 algae.
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 ("h"
and (
not "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 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 on alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Michael-type addition on alpha, beta-unsaturated carbonyl compounds >>
Four- and Five-Membered Lactones OR AN2 >> Shiff base formation after
aldehyde release OR AN2 >> Shiff base formation after aldehyde release
>> Specific Acetate Esters OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide Side Chain OR
Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR
Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes
with Other Active Groups 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 reduction and nitrenium ion formation OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Acylation OR
SN2 >> Acylation >> Specific Acetate Esters 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 >> Nucleophilic substitution at sp3 Carbon atom OR SN2
>> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate
Esters 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 No alert found by DNA binding by
OECD ONLY
Domain
logical expression index: "h"
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: "i"
Referential
boundary: The
target chemical should be classified as Acylation >> Direct Acylation
Involving a Leaving group >> Azlactone OR Michael addition OR Michael
addition >> Acid imides OR Michael addition >> Acid imides >> Acid
imides-MA OR No alert found by Protein binding by OECD
Domain
logical expression index: "j"
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: "k"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Azo
compound AND Carbonic acid derivative AND Carboxylic acid amide AND
Carboxylic acid derivative AND Carboxylic acid sec. amide AND Hydroxy
compound AND Phenol 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 Aromatic compound AND Azo
compound AND Carbonic acid derivative AND Carboxylic acid amide AND
Carboxylic acid derivative AND Carboxylic acid sec. amide AND Hydroxy
compound AND Phenol 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: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -7.06
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.307
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 algae was predicted 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9). Growth rate value was estimated to be 300.026 mg/l for Pseudokirchneriella subcapitata for 72 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 algae.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 300.026 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 algae was predicted 7-acetamido-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonic acid (CAS: 68189-39-9). Growth rate value was estimated to be 300.026 mg/l for Pseudokirchneriella subcapitata for 72 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 algae.
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 A freshwater algal growth inhibition exposure assessment was used to test how a range of concentrations of CAS 3734-67-6 exerts different degrees of toxic effects on the growth of Desmodesmus subspicatusunder otherwise identical test conditions. The test was performed in close resemblance to OECD guideline 201 by ABITEC in Prague, Crez Republic. The standardized protocol used to obtain the herein described results was by the testing laboratory referred to as “CSN EN ISO 8692”. The 72 hours EC50 was by the testing laboratory defined as the concentration estimated to inhibit 50 per cent of the algae cell growth compared to unexposed cells after 27 hours of exposure. The nominal concentrations used for the exposure assessment were as follows:0, 20, 30, 45, 67 and 100 mg/L. The positive control/reference substance used in the tested showed an expected result and gave a EC50 that corresponded to previous exposures with this chemical in Desmodesmus subspicatus.In conclusion, the EC50 for CAS 3734-67-6 was 285.8 mg/L (95% C.I.: 173.5-470.8 mg/L) after 72 hours of exposure.It can be concluded fom the value that the disodium 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate is not toxic to aquatic algae and can be considered as "not classified" as per the classification criteria for aquatic environment.
Another exeprimental study of structurally similar read across 1,2-dihydropyridazine-3,6-dione, monopotassium salt (CAS: 28382 -15 -2) from U.S. Environmental Protection Agency 1992, also suggests that the Toxicity to aquatic algae and cyanobacteria test as carried out for 1,2-dihydropyridazine-3,6-dione, monopotassium salt for 5 days to study the effects on aquatic algae. Population (Abundance) was measured during the test. The study was carried out with 309 Skeletonema costatum
(Diatom) in saltwater under static condition. The Effective concentration EC50 to 50% of Skeletonema costatum for 1,2-dihydropyridazine-3,6-dione, monopotassium salt in 5 days is 102 mg/L. It can be concluded from the value that the 1,2-dihydropyridazine-3,6-dione, monopotassium salt is not toxic to the aquatic algae 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 102 mg/l to 300.026 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 algae 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.
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