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EC number: 243-717-6 | CAS number: 20298-05-9
- 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 test material (IUPAC name): trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate
- Molecular formula: C22H17N4Na3O13S4
- Molecular weight: 742.6253 g/mol
-InChl:1S/C22H20N4O13S4.3Na/c1-13-20(22(27)26(25-13)14-5-7-15(8-6-14)40(28,29)12-11-39-43(36,37)38)24-23-18-10-9-16-17(21(18)42(33,34)35)3-2-4-19(16)41(30,31)32;;;/h2-10,20H,11-12H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/b24-23+;;;
- Substance type: Organic
- Physical State: Solid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 169.602 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: no 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 aquatic algae was predicted trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9). EC50 intoxication value was estimated to be 169.602 mg/l for Desmodesmus subspicatus for 72 hrs duration. It was concluded that trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) 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 aquatic algae was predicted trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9). EC50 intoxication value was estimated to be 169.602 mg/l for Desmodesmus subspicatus for 72 hrs duration. It was concluded that trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) 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 7 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 (
not "o")
)
)
and ("p"
and "q" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Vinyl Sulfones by US-EPA New
Chemical Categories
Domain
logical expression index: "c"
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: "d"
Referential
boundary: The
target chemical should be classified as Schiff base formation OR Schiff
base formation >> Pyrazolones and Pyrazolidinones derivatives OR Schiff
base formation >> Pyrazolones and Pyrazolidinones derivatives >>
Pyrazolones and Pyrazolidinones by Protein binding by OASIS v1.3 ONLY
Domain
logical expression index: "e"
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: "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 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 SN1 OR
SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific
Acetate Esters 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 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 Acid moiety AND Amides AND
Hydrazines AND Salt by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acrylamides OR Aliphatic Amines
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Amides AND
Hydrazines AND Salt by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Imides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "m"
Similarity
boundary:Target:
CC1C(N=Nc2ccc3c(S(=O)(=O)O{-}.[Na]{+})cccc3c2S(=O)(=O)O{-}.[Na]{+})C(=O)N(c2ccc(S(=O)(=O)CCOS(=O)(=O)O{-}.[Na]{+})cc2)N=1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.32
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.7
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 aquatic algae was predicted trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9). EC50 intoxication value was estimated to be 169.602 mg/l for Desmodesmus subspicatus for 72 hrs duration. It was concluded that trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) was likely to be not toxic to aquatic algae.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 169.602 mg/L
Additional information
Following three studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) towards aquatic algae 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 aquatic algae was predicted trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9). EC50 intoxication value was estimated to be 169.602 mg/l for Desmodesmus subspicatus for 72 hrs duration. It was concluded that trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) was likely to be not toxic to aquatic algae.
The above predicted data of target chemical is supported by the experimental study of structurally similar read across
disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonatE(CAS: 2783 -94 -0) from the ABITEC Lab report 2016, suggests that the
Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substancedisodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonateaccording to OECD Guideline 201.
The test substance was dissolved in DMSO and tested at the concentrations 0, 17, 30, 55, 100 and 185 mg/L. Effects on the growth rate of the organism were studied.
The median effective concentration (EC50) for the test substance,disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate, in Desmodesmus subspicatus was determined to be 113.2 mg/L.
This value indicates that the substance is not likely to be hazardous to aquatic algae as per the CLP criteria.
Another supporting experimental study for the structurally similar read across ε-caprolactam (CAS: 105-60-2) from the publication Chemosphere 1997, also suggests that the Short term toxicity to aquatic invertebrate test was carried for ε-caprolactam to study the effects on aquatic invertebrate. decreasing trend ogf Population (Abundance) was measured during the test.
Effective concentration to 50% of Pseudokirchneriella subcapitata when exposed to ε-caprolactam for 72 h is 4550 mg/L. It can be concluded from the Population (Abundance) value that the ε-caprolactam 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 the range 113.2 mg/l to 4550 mg/l give the conclusion that test substance trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.
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