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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

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:
- 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 done by 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):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 150.138 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: other details not available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- EC 50 value of test chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate was estimated to be 150.137 mg/L when it was exposed to Daphnia magna for 48 hrs.
- 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 five closest read across substances, toxicity on daphnia magna was estimated for test chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate (CASno. 17691 -19 -9). The EC 50 value of test chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate was estimated to be 150.137 mg/L when it was exposed to Daphnia magna for 48 hrs. On the basis of EC50 value it is concluded that this test chemical is considered as not classified according to CLP 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 (
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 ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and "x" )
and ("y"
and (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and ("ac"
and (
not "ad")
)
)
and ("ae"
and "af" )
)
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 Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup by
Estrogen Receptor Binding
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Weak binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as 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 Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "n"
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 Michael addition OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - esters OR SN2 OR SN2 >> SN2 reaction at sp3 carbon
atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and
related chemicals OR SN2 >> SN2 reaction at sp3 carbon atom >>
Thiophosphates OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR
SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes by
Protein binding by OECD
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Anilines (Hindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Esters OR Esters,
Monothiophosphates by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Substituted Ureas by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Nitrobenzenes (Hemolytic anemia
with methemoglobinemia) Rank A by Repeated dose (HESS)
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Aromatic Carbon [C] AND
Chlorine, aromatic attach [-Cl] AND Chlorine, olefinic attach [-Cl] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitro, aromatic attach
[-NO2] AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND
Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Aliphatic Nitrogen, one aromatic
attach [-N] by Organic functional groups (US EPA)
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as AN2 >> Michael-type addition to
quinoid structures >> Phenols by Protein binding alerts for Chromosomal
aberration by OASIS v1.1
Domain
logical expression index: "ae"
Parametric
boundary:The
target chemical should have a value of BCF which is >= 0.0595 log(L/kg
wet)
Domain
logical expression index: "af"
Parametric
boundary:The
target chemical should have a value of BCF which is <= 0.54 log(L/kg wet)
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 five closest read across substances, toxicity on daphnia magna was estimated for test chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate (CASno. 17691 -19 -9). The EC 50 value of test chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate was estimated to be 150.137 mg/L when it was exposed to Daphnia magna for 48 hrs. On the basis of EC50 value it is concluded that this test chemical is considered as not classified according to CLP criteria.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 150.137 mg/L
Additional information
To determine short term toxicity to aquatic invertebrates of test chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate (CAS no. 17691 -19 -9) various studies have been carried out in these studies one study is predicted data study for target chemical and three studies are experimental studies of target chemical’s structurally similar read across chemicals to corroborate findings of target chemicals and results of all the studies are summarized below.
The first weight of evidence study was predicted data study for target chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate in this study the prediction was done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on daphnia magna was estimated for test chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate. The EC 50 value of test chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate was estimated to be 150.137 mg/L when it was exposed to Daphnia magna for 48 hrs. On the basis of EC50 value it is concluded that this test chemical is considered as not classified according to CLP criteria.
Next study was experimental study done from ABITEC laboratory 2016, for structurally similar read across chemical 3 -Nitrobenzene sulfonic acid in this study the determination of the inhibition of the mobility of daphnids was carried out with the read across substance 3 -Nitrobenzene sulfonic acid according to OECD Guideline 202. The read across substance was tested at the limit concentration 100 mg/l. Effects on immobilization were observed for 48 hours. Based on the % inhibition of daphnia magna, due to the exposure of chemical 3 -Nitrobenzene sulfonic acid, the IC8 was 100 mg/l. This value indicates that the read across substance is likely to be non-hazardous to aquatic invertebrates and cannot be classified as toxic as per the CLP criteria.
Further, another experimental study have been carried out to determine Short term toxicity of structurally similar read across chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate in Daphnia magna which were cultured in laboratory from starting culture originally obtained from Put in Bay, Ohio. The experiment was static test and medium used was glasswool filtered university lake water. Median tolerance limit (TLm) of read across chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate was observed in daphnia magna at different time intervals. At 24 hrs and 48 hrs it was 8665 mg/L and at 72 hrs TLm was 6017 mg/L on the basis of immobilization. On the basis of TLm values at different time interval it is concluded that this read across chemical is considered as not classified according to CLP criteria.
Last experimental study was done from ECOTOX knowledgebase, database (2017) for target chemical’s closest read across chemical 2,4,6-trinitrophenol with log Kow as primary descriptor. In this study the short term toxicity of 2,4,6-trinitrophenol on the growth and mobility of aquatic invertebrate daphnia magna was determined by using 6-24 hrs newborn Daphnia . Static method was performed in which daphnias were exposed for 24hrs with the read across chemical 2,4,6-trinitrophenol. After the exposure of chemical for 24hrs, immobilization was observed at the concentration at which 50% daphnia killed. Based on the immobilization of daphnia magna due to the exposure of chemical for 24hrs, the EC50 was 104 mg/l. Based on the EC50 value, it can be concluded that the read across chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
By compiling all above mentioned studies from different sources of target chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate (CAS no. 17691 -19 -9) and its read across chemicals it is concluded that target chemical can be considered as non toxic and not classified as per the CLP classification criteria
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