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

Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.

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):

Daphnia magna

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

144.63 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

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 ("l" and "m" )  )

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 Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as High reactive OR High reactive >> Vinyl pyridines OR Low reactive OR Low reactive >> alpha-alkyl cinnamaldehyde derivatives OR Low reactive >> N-substituted aromatic amides OR Low reactive >> Sulfanilic acid derivatives OR Moderate reactive OR Moderate reactive >> Glycidyl ether epoxides by DPRA Cysteine peptide depletion

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group OR Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, non cyclic structure OR Non binder, without OH or NH2 group OR Very strong binder, OH group OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aliphatic Nitrogen, two aromatic attach [-N-] AND Aromatic Carbon [C] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitro, aromatic attach [-NO2] AND Nitrogen, two or tree olefinic attach [>N-] 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) ONLY

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.36

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 short term toxicity on aquatic invertebrate predicted for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3). Effect concentration i.e EC50 value estimated to be 144.63 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) likely to be not toxic to aquatic invertebrates, 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 short term toxicity on aquatic invertebrate predicted for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3). Effect concentration i.e EC50 value estimated to be 144.63 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) likely to be not toxic to aquatic invertebrates, 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 short term toxicity on aquatic invertebrate predicted for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3). Effect concentration i.e EC50 value estimated to be 144.63 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) likely to be not toxic to aquatic invertebrates, hence it can be considered to be “ Not Classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

144.63 mg/L

Additional information

Following four studies available for the target and read across 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 aquatic invertebrate 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 short term toxicity on aquatic invertebrate predicted for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3). Effect concentration i.e EC50 value estimated to be 144.63 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) likely to be not toxic to aquatic invertebrates, 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 LC50 value for short term toxicity to aquatic invertebrate was predicted to be 47889.344 mg/l for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate in 48 hrs. Based on the LC50 value, it can be concluded that the substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate as not toxic to aquatic environment.

The above predicted data is supported by the experimental data of read across chemical 1-nitropropane (CAS: 108-03-2T) from United States Environmental Protection Agency, suggests that the EC50 effective concentration of 1-nitropropane on Daphnia manga at 24 hr is 258 mg/l. It can be concluded that the 1-nitropropane is not toxic to aquatic environment.

Further it is supported by another experimantal result of read caross chemical Disodium 4,4'-diaminostilbene-2,2'-disulphonate(CAS: 7336-20-1) from United States Environmental Protection Agency indicates that the EC50 value for Daphnia magna is > 300 and < 500 mg/l when exposed to Disodium 4,4'-diaminostilbene-2,2'-disulphonate for 48 hr. It can be concluded from the value that the Disodium 4,4'-diaminostilbene-2,2'-disulphonate is not toxic to the aquatic environment.

Thus based on the on the effect concentrations which is in the range of 144.63 mg/l to 47889.344 mg/l gives the conclusion that test substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (Cas no. 14846-08-3) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and can be considered to be“not classified”as per the CLP classification criteria.