Sodium 2-(p-aminoanilino)-5-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:

Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.

Qualifier:

according to guideline

Guideline:

other: predicted data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.

GLP compliance:

not specified

Specific details on test material used for the study:

Name of the test chemical: sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate
Molecular Formula: C12H10N3NaO5S
Molecular Weight: 331.283 g/mol
Smiles Notation: c1cc(ccc1N)Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
Substance type: Organic
Physical State: Solid

Analytical monitoring:

no

Vehicle:

no

Test organisms (species):

Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

72 h

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

129.128 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: Not toxic

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" or "d" or "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and "o" )  and ("p" and ( not "q") )  )  and ("r" and "s" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Amine OR Anion OR Aromatic compound OR Cation OR Nitro compound OR Primary amine OR Primary aromatic amine OR Secondary amine OR Secondary aromatic amine OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic Carbon [C] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitro, aromatic attach [-NO2] OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Suflur {v+4} or {v+6} OR Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aryl OR Nitrobenzene OR Overlapping groups OR Precursors quinoid compounds OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aniline OR Aryl OR Nitrobenzene OR Precursors quinoid compounds OR Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroalkanes OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >> Nucleophilic substitution after nitrite formation OR SN2 >> Nucleophilic substitution after nitrite formation >> Nitroalkanes by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> 3-Alken-2-ones (MA) OR Highly reactive (GSH) >> 4-Vinylpyridine (MA) by Protein binding potency

Domain logical expression index: "j"

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: "k"

Referential boundary: The target chemical should be classified as Aromatic amine   [-NH2  or  -NH-] AND Aromatic nitro  [-NO2] AND Aromatic-H AND Sulfonic acid / salt -> aromatic attach by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Fluorine  [-F] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aromatic amine   [-NH2  or  -NH-] AND Aromatic nitro  [-NO2] AND Aromatic-H AND Sulfonic acid / salt -> aromatic attach by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Not calculated by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Alkali Earth AND Non-Metals by Groups of elements

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Halogens OR Transition Metals by Groups of elements

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.18

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.955

Conclusions:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3). Effect concentration i.e EC50 value was estimated to be 129.128 mg/l for Pseudokirchneriella for 72 hrs duration. It was concluded that the sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

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 closest read across substances, the toxicity on algae was predicted sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3). Effect concentration i.e EC50 value was estimated to be 129.128 mg/l for Pseudokirchneriella for 72 hrs duration. It was concluded that the sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

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 closest read across substances, the toxicity on algae was predicted sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3). Effect concentration i.e EC50 value was estimated to be 129.128 mg/l for Pseudokirchneriella for 72 hrs duration. It was concluded that the sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50 for freshwater algae:

129.128 mg/L

Additional information

Following four studies available for the target and read across chemical which are structurally similar to the target chemical includes predicted data and experimental data to conclude tha extent of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) toxicity towards algae and cyanobacteria are summaried below:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3). Effect concentration i.e EC50 value was estimated to be 129.128 mg/l for Pseudokirchneriella for 72 hrs duration. It was concluded that the sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

Similar prediction is done by using the EPI suite, ECOSAR version 1.1, the EC50 value for toxicity to aquatic algae was predicted to be 11619.002 mg/L mg/l for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate in 96 hrs. Based on the EC50 value, it can be concluded that the substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate as not toxic to aquatic environment.

Above studies for target is supported by the experimental study of read across chemical Disodium 4,4'-diaminostilbene-2,2'-disulphonate (CAS: 7336-20-1) from United States Environmental Protection Agency, suggests that the The EC50 effective concentration of Selenastrum sp. Is >100 mg/L at which Growth Rate was measured when exposed to Disodium 4,4'-diaminostilbene-2,2'-disulphonate for 72 hrs. It ca be concluded form the value that the Disodium 4,4'-diaminostilbene-2,2'-disulphonate is not toxic to the aquatic environment.

Another experimental study of read across chemical 1-nitropropane ( CAS: 108-03-2) from United States Environmental Protection Agency, indicates that the 96 hour ErC50 values, based on growth rate, were greater than 456 mg a.i./L, the highest concentration tested  for Pseudokirchneriella subcapitata. It can be concluded that the 1-nitropropane is not toxic to the aquatic environment.

Thus based on the effect concentrations which is in the range >100 mg/L to 11619.002 mg/l give the conclusion that test substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) was likely to be not toxic to algae at environmentally relevant concentrations and can be considered to be“not classified”as per the CLP classification criteria.