N-(phenylsulphonyl)benzenesulphonamide

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:

QMRF report has been attached

Qualifier:

according to guideline

Guideline:

OECD Guideline 201 (Alga, Growth Inhibition Test)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.4

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : N-(phenylsulphonyl)benzenesulphonamide
- Common name : N-(benzenesulfonyl)benzenesulfonamide
- Molecular formula : C12H11NO4S2
- Molecular weight : 297.354 g/mol
- Smiles notation : O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1
- InChl : 1S/C12H11NO4S2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12/h1-10,13H
- 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

Reference substance (positive control):

not specified

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

112.831 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: Other details not known

Details on results:

The EC50 was 112.831 mg/l for 72hrs.

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" or "c" )  and ("d" and ( not "e") )  )  and ("f" and ( not "g") )  )  and "h" )  and ("i" and ( not "j") )  )  and ("k" and "l" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group AND Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group >> Arenesulfonamides AND AN2 AND AN2 >> Nucleophilic addition at polarized N-functional double bond AND AN2 >> Nucleophilic addition at polarized N-functional double bond >> Arenesulfonamides by Protein binding by OASIS v1.4

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group AND Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group >> Arenesulfonamides AND AN2 AND AN2 >> Nucleophilic addition at polarized N-functional double bond AND AN2 >> Nucleophilic addition at polarized N-functional double bond >> Arenesulfonamides by Protein binding by OASIS v1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Amides by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition reaction with cycloisomerization OR AN2 >> Nucleophilic addition reaction with cycloisomerization >> Hydrazine Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Hydrazine Derivatives OR SN2 OR SN2 >> Direct nucleophilic attack on diazonium cation OR SN2 >> Direct nucleophilic attack on diazonium cation >> Hydrazine Derivatives by DNA binding by OASIS v.1.4

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, non cyclic structure OR Strong binder, NH2 group OR Strong binder, OH group by Estrogen Receptor Binding

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 Amides by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Salt by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.604

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.33

Validity criteria fulfilled:

not specified

Conclusions:

Based on the growth rate inhibition of Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) due to the exposure of N-(benzenesulfonyl)benzenesulfonamide the EC50 was 112.831 mg/l. 72hrs.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was predicted for N-(benzenesulfonyl) benzenesulfonamide (2618-96-4). The EC50 value was estimated to be 112.831 mg/l when N-(benzenesulfonyl)benzenesulfonamide exposed to Desmodesmus subspicatus for 72hrs.

Based on this value it can be concluded that the substance N-(benzenesulfonyl) benzenesulfonamide is considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was predicted for N-(benzenesulfonyl) benzenesulfonamide (2618-96-4). The EC50 value was estimated to be 112.831 mg/l when N-(benzenesulfonyl)benzenesulfonamide exposed to Desmodesmus subspicatus for 72hrs. Based on this value it can be concluded that the substance N-(benzenesulfonyl) benzenesulfonamide is considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

 

Key value for chemical safety assessment

EC50 for freshwater algae:

112.831 mg/L

Additional information

Various predicted data for the target compound N-(benzenesulfonyl)benzenesulfonamide (2618-96-4) and supporting weight of evidence studies for its closest read across substance with log Kow as the primary descriptor and on the basis of structural and functional similarity were reviewed for the toxicity on the algae end point which are summarized as below: 

In a prediction done by SSS (2017), Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was predicted for N-(benzenesulfonyl) benzenesulfonamide (2618-96-4). The EC50 value was estimated to be 112.831 mg/l when N-(benzenesulfonyl)benzenesulfonamide exposed to Desmodesmus subspicatus for 72hrs. Based on this value it can be concluded that the substance N-(benzenesulfonyl) benzenesulfonamide is considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

 

In second prediction using the prediction done by EPI suite, EPI Suite ECOSAR version 1.10, the short term toxicity on green algae was predicted for test substance N-(benzenesulfonyl)benzenesulfonamide (2618 -96 -4). On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 390.974 mg/l for green algae for 72 hrs duration. Based on this value, it can be concluded that the test chemical N-(benzenesulfonyl)benzenesulfonamide can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.

 

Study for the target chemical was supported by the weight of evidence study for the read across chemical (88-19-7) from authoritative database j-check, 2017. Study was conducted to determine the toxic nature of chemical 2-methylbenzene-1-sulfonamide on the growth of aquatic green algae for 72hrs. Test conducted under the static system. After the exposure of chemical with the green algae effect was observed at which the algal growth inhibited. Based on the growth rate inhibition the EC50 and NOEC was 170 mg/l and 7.6 mg/l. Based on the areas under the growth curves the EC50 and NOEC was 57, 7.4 mg/l. Based on the EC50 (170 mg/l), it can be concluded that the chemical was nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

On the basis of above results for target chemical N-(benzenesulfonyl)benzenesulfonamide (2618-96-4) (from OECD QSAR toolbox version 3.4, and EPIsuite, 2017) and for its read across substance from authoritative database j-check, 2017 it can be concluded that the test substance N-(benzenesulfonyl)benzenesulfonamide (2618-96-4) is not toxic and can be consider to be not classified as toxic as per the CLP classification criteria.