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

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

key study

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:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

The prediction was done by using OECD QSAR tool box v3.4

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

Radiolabelling:

not specified

Analytical monitoring:

not specified

Transformation products:

not specified

Key result

Temp.:

25 °C

DT50:

422.229 d

Type:

not specified

Remarks on result:

other: other details not available

Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" or "b" or "c" )  and "d" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and ("i" and "j" )  )

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 Not calculated by Hydrolysis half-life (Kb, pH 7)(Hydrowin) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acidic [90,100] AND Basic [0,10) by Ionization at pH = 4

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acidic [0,10) OR Basic [90,100] OR No pKa value OR No pKb value by Ionization at pH = 4

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Halo-triazines by Protein binding by OECD

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 382 Da

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 992 Da

Validity criteria fulfilled:

not specified

Conclusions:

The half life of hydrolysis of test chemical Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate was estimated to be 422.22 days. On the basis of this half life value it is concluded that Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate is not hydrolysable.

Executive summary:

Half life of hydrolysis of test chemical Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate was estimated by suing OECD QSAR tool box v3.4 and considering five closest read across chemical with log Kow as primary descriptor. The half life of hydrolysis of test chemical was estimated to be 422.22 days. On the basis of this half life value it is concluded that Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate is not hydrolysable.

Description of key information

Half life of hydrolysis of test chemical Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate was estimated by suing OECD QSAR tool box v3.4 and considering five closest read across chemical with log Kow as primary descriptor. The half life of hydrolysis of test chemical Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate was estimated to be 422.22 days. On the basis of this half life value it is concluded that Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

422.22 d

at the temperature of:

25 °C

Additional information

Predicted data study for target chemical sodium 4-({4-[(2-hydroxy-1 naphthyl)diazenyl]phenyl }diazenyl)benzenesulfonate (CAS no. 6406-56-0) and experimental study for its structurally similar read across chemical are summarized below for hydrolysis endpoint

 

In a predicted data study the Half life of hydrolysis of test chemical Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate was estimated by suing OECD QSAR tool box v3.4 and considering five closest read across chemical with log Kow as primary descriptor. The half life of hydrolysis of test chemical Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate was estimated to be 422.22 days. On the basis of this half life value it is concluded that Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate is not hydrolysable.

 

Next study was experimental study done from authoritative data base (HSDB, 2017) in this study the read across chemical disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (CAS no.2783-94-0) is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions On the basis of this it is concluded that this test chemical is not hydrolysable.

 

On the basis of both the studies it is concluded that test chemical sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate can be considered as not hydrolysable.