Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate

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 test material (IUPAC name): Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate
- Common name: Acid Red 151
- Molecular formula: C22H15N4O4S.Na
- Molecular weight: 455.448 g/mol
-Physical state: red to brown powder
- Smiles notation: c12c(\N=N\c3ccc(\N=N\c4ccc(S(O)(=O)=O)cc4)cc3)c(ccc1cccc2)O.[Na+]
- InChl: 1S/C22H16N4O4S.Na/c27-21-14-5-15-3-1-2-4-20(15)22(21)26-25-17-8-6-16(7-9-17)23-24-18-10-12-19(13-11-18)31(28,29)30;/h1-14,27H,(H,28,29,30);/q;+1/b24-23+,26-25+;
- Substance type: Organic

Analytical monitoring:

not specified

Vehicle:

not specified

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.:

135.544 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo by DNA binding by OECD

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acid moiety AND Phenols AND Salt 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 Non-covalent interaction >> DNA intercalation by DNA binding by OASIS v.1.4

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo by DNA binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as 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 by DNA binding by OECD

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as SN2 >> SN2 reaction at sp3 carbon atom by Protein binding by OECD

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as SNAr by Protein binding by OECD

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aryl AND Azo AND Fused carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as tert-Butyl by Organic Functional groups

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group CNS Surface Tension > 62 mN/m AND Group All Melting Point > 200 C AND Group CNS Melting Point > 120 C AND Group CNS Melting Point > 50 C by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Group CHal Molecular Weight > 280 g/mol by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> beta-Lactams  by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND Group All Melting Point > 200 C AND Group CNS log Kow > 1.5 AND Group CNS Melting Point > 200 C AND Group CNS Melting Point > 50 C by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Group CN Molecular Weight > 290 g/mol by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.845

Domain logical expression index: "u"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.72

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 to aquatic invertebrate was predicted sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS: 6406-56-0). EC50 Intoxication value value was estimated to be 135.5442 mg/l for Daphnia magna for 48 hrs duration. It was concluded that sodium 4-({4-[(2-hydroxy-1 naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS: 6406-56-0) was likely to be not toxic to aquatic invertebrate.

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 to aquatic invertebrate was predicted sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS: 6406-56-0). EC50 Intoxication value value was estimated to be 135.5442 mg/l for Daphnia magna for 48 hrs duration. It was concluded that sodium 4-({4-[(2-hydroxy-1 naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS: 6406-56-0) was likely to be not toxic to aquatic invertebrate.

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 to aquatic invertebrate was predicted sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS: 6406-56-0). EC50 Intoxication value value was estimated to be 135.5442 mg/l for Daphnia magna for 48 hrs duration. It was concluded that sodium 4-({4-[(2-hydroxy-1 naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS: 6406-56-0) was likely to be not toxic to aquatic invertebrate.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

135.544 mg/L

Additional information

Following three studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of sodium 4-({4-[(2-hydroxy-1 naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS: 6406-56-0) towards aquatic invertebrate 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 to aquatic invertebrate was predicted sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS: 6406-56-0). EC50 Intoxication value value was estimated to be 135.5442 mg/l for Daphnia magna for 48 hrs duration. It was concluded that sodium 4-({4-[(2-hydroxy-1 naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS: 6406-56-0) was likely to be not toxic to aquatic invertebrate.

The above predicted data of target chemical is supported by the experimental study of structurally similar read across

disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonatE (CAS: 2783 -94 -0) from the ABITEC Lab report 2016, suggests that the Determination of the inhibition of the mobility of daphnids was carried out with the substancedisodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonateaccording to OECD Guideline 202.

The test substance was tested at the concentration 100 mg/L. 0% Daphnia were immobilised at the end of the test.

The median effective concentration (EC50) for the test substance,disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate, in Daphnia magna was determined to be > 100 mg/L for immobilisation effects.

This value indicates that the substance is not likely to be hazardous to aquatic invertebrates as per the CLP criteria.

Another supporting experimental study for the structurally similar read across Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS: 3567-66-6 from the ABITEC Lab report 2016, also suggests that the Determination of the inhibition of the mobility of daphnids was carried out with the substance Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonateaccording to OECD Guideline 202.e.Effects on immobilisation were observed for 48 hours.

The median effective concentration (EC50) for the test substance,Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate, in Daphnia magna was determined to be 100 mg/L on the basis of mobiity inhibition effects in a 48 hour study.

This value indicates that the substance is likely to be non-hazardous to aquatic invertebrates and can be classified as "not classifed" as per the CLP criteria.

Thus based on the effect concentrations which is in the range 100 mg/l to 135.5442 mg/l give the conclusion that test substance sodium 4-({4-[(2-hydroxy-1 naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS: 6406-56-0) was likely to be not toxic to aquatic inverbrate at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.