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EC number: 241-680-0 | CAS number: 17691-19-9
- 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:
- The supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- The prediction was don eby using OECD QSAR tool box v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: Sodium 4-chloro-3-nitrobenzenesulphonate
- IUPAC Name : sodium 4-chloro-3-nitrobenzene-1-sulfonate
- Molecular formula: C6H4ClNO5SNa
- Molecular weight: 259.601 g/mol
- Smiles: S(=O)(=O)([O-])c1cc([N+]([O-])=O)c(Cl)cc1.[Na+]
- InChI: 1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid powder (Off white to pale yellow) - 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
- Test temperature:
- 21-24 oC
- pH:
- 7.0- 8.2
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 161.105 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: other details not available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The EC50 value for test chemical Sodium 4-chloro-3-nitrobenzenesulphonate was estimated to be 161.105mg/L when thsis test chemical was exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) alga for 72 hrs.
- Executive summary:
Toxicity of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate (CAS no. 17691-19-9) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the five closest read across substances. When test chemical Sodium 4-chloro-3-nitrobenzenesulphonate was exposed for 72 hrs on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) alga, EC50 value was estimated to be 161.105 mg/L. Since EC50 value is greater than 100 mg/L it is concluded that this test chemical can be considered to be not classified according to CLP classification criteria.
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" )
and ("c"
and (
not "d")
)
)
and "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and "k" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Nitroarenes with Other Active Groups AND
SN1 AND SN1 >> Nucleophilic attack after diazonium or carbenium ion
formation AND SN1 >> Nucleophilic attack after diazonium or carbenium
ion formation >> Nitroarenes with Other Active Groups AND SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation AND SN1
>> Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroarenes with Other Active Groups AND SN2 AND SN2 >> SN2 attack on
activated carbon Csp3 or Csp2 AND 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: "b"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic nitro by DNA
binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic nitro by DNA
binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
Hydroquinones OR No alert found OR SN1 >> Iminium Ion Formation OR SN1
>> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >>
Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion
formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >>
Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic azo by DNA binding by OECD
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Aryl AND Aryl halide AND
Nitrobenzene AND Sulfonic acid by Organic Functional groups
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Phenol by Organic Functional
groups
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Aryl AND Aryl halide AND
Nitrobenzene AND Sulfonic acid by Organic Functional groups
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Allyl by Organic Functional
groups
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.13
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.81
Description of key information
Toxicity of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate (CAS no. 17691-19-9) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the five closest read across substances. When test chemical Sodium 4-chloro-3-nitrobenzenesulphonate was exposed for 72 hrs on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) alga, EC50 value was estimated to be 161.105 mg/L. Since EC50 value is greater than 100 mg/L it is concluded that this test chemical can be considered to be not classified according to CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 161.105 mg/L
Additional information
Predicted data for target chemical 4-chloro-3-nitrobenzenesulphonate (CAS no. 17691-19-9) and experimental studies for its structurally similar read across chemical are summarized below for toxicity to aquatic algae endpoint.
In first weight of evidence study the toxicity of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate (CAS no. 17691-19-9) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the five closest read across substances. When test chemical Sodium 4-chloro-3-nitrobenzenesulphonate was exposed for 72 hrs on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) alga, EC50 value was estimated to be 161.105 mg/L.
Next study was experimental study done from ABITEC laboratory 2016 for structurally similar read across chemical in this study freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the read across substance 3-Nitrobenzene sulfonic acid according to OECD Guideline 201. The read across substance was dissolved in OECD growth medium and tested at the limit concentration 100 mg/L and Effects on the growth rate of the organism were studied.
The NOEC for the read across substance, 3-Nitrobenzene sulfonic acid, sodium salt, in Desmodesmus subspicatus was determined to be 100 mg/L on the basis of effects on growth rate in a 72 hour study. This value indicates that the read across substance is likely to be non-hazardous to aquatic algae and cannot be classified as toxic as per the CLP criteria.
Another experimental study for Short term toxicity to aquatic algae endpoint was done from Ecotox knowledgebase, database 2017. Toxicity to aquatic algae i.e., Pseudokirchneriella subcapitata (Green Algae) was determined by exposing it to test chemical Mono Nitrobenzene (CAS no. 98-95-3) for 24 hrs. On the basis of biochemistry of Pseudokirchneriella subcapitata (Chlorophyll A concentration) EC 50 value was determined to be 100 mg/L. By considering EC 50 value of read across chemical Mono Nitrobenzene it is concluded that this read across chemical is considered as not classified according to CLP classification criteria.
Based on the results of all above studies for test chemical Sodium 4-chloro-3-nitrobenzenesulphonate (CAS no. 17691-19-9) it is concluded that target chemical can be considered as toxic to green algae at environmentally relevant concentrations and can be considered as not classified per the CLP classification criteria.
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