Sodium 4-chloro-3-nitrobenzenesulphonate

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

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

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

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.

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.