Sodium 4-chloro-3-nitrobenzenesulphonate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

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

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)

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.

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