4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid

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:

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 (IUPAC): 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid
- Molecular formula: C16H13NO7S2
- Molecular weight: 395.4107 g/mol
- Smiles notation: c1cc(cc(c1)S(=O)(=O)O)Nc2ccc3cc(cc(c3c2)O)S(=O)(=O)O
- InChl : 1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
- Substance type: Organic
-Physical state: light grey coloured crystalline solid

Analytical monitoring:

not specified

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.:

386.95 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 7 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and "i" )  and "j" )  and "k" )  and "l" )  and "m" )  and "n" )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aromatic amine OR Aryl OR Fused carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aromatic amine OR Aryl OR Fused carbocyclic aromatic OR Naphtalene OR Overlapping groups OR Phenol OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic Carbon [C] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] 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 Amine OR Aromatic compound OR Hydroxy compound OR Phenol OR Secondary amine OR Secondary aromatic amine OR Sulfonic acid OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "f"

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 >> Alkyl phenols 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 SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-SN1 by DNA binding by OECD

Domain logical expression index: "g"

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: "h"

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

Domain logical expression index: "i"

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: "j"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as weeks - months by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.34

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.86

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 aquatic algae was predicted 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7). Effect concentration i.e EC50 value was estimated to be 386.95 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) 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 aquatic algae was predicted 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7). Effect concentration i.e EC50 value was estimated to be 386.95 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) 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 aquatic algae was predicted 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7). Effect concentration i.e EC50 value was estimated to be 386.95 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) 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:

386.95 mg/L

Additional information

Following studies includes predicted data and exepimental data of target chemical and stucturally similar read across to conlcude the

4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) toxicity extent towards aquatic algae is summarized as follows:

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 aquatic algae was predicted 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7). Effect concentration i.e EC50 value was estimated to be 386.95 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) 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.

The predicted study of target chemical is supported by the experimental data of read across chemical Cerium dioxide( CAS: 1306-38-3) from Toxicological sciences 2011 , indicates that the Toxicity to aquatic algae and cyanobacteria test was carried out for 24 hr under static condition to study the effects of Cerium dioxide on aquatic environment.Decreasing trend ofPhysiology (Bioluminescence) was considered as effect measurement.The Effective concentration to 50% ofAnabaena sp. At 24 Hour is 100 mg/l.It can be concluded that the Cerium oxide is not toxic to the aquatic environment.

Thus based on the effect concentrations which is in the range 100 mg/l to 386.95 mg/l give the conclusion that test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be“not classified”as per the CLP classification criteria.