Aluminium, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

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:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: refer principle below

Principles of method if other than guideline:

The prediction was done by using OECD QSAR tool box v3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)
- Common name: FD&C Yellow No. 5 Aluminum Lake
- Molecular formula: C48H33AlN12O27S6
- Molecular weight: 495.4038 g/mol
-InChl:1S/C16H12N4O9S2.Al/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/b18-17+;
- Substance type: Organic
- Physical state: solid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Positive controls:

not specified

Negative controls:

not specified

Transformation products:

not specified

Temp.:

25 °C

DT50:

224.782 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 "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Schiff base formation OR Schiff base formation >> Pyrazolones and Pyrazolidinones derivatives OR Schiff base formation >> Pyrazolones and Pyrazolidinones derivatives >> Pyrazolones and Pyrazolidinones  by Protein binding by OASIS v1.3 ONLY

Domain logical expression index: "c"

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 SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Ka, pH 7)(Hydrowin) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Kb, pH 7)(Hydrowin) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (pH 6.5-7.4) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates AND SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo by Protein binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation >> Direct Acylation Involving a Leaving group >> Acyl halides (including benzyl and carbamoyl deriv.) OR Acylation >> Direct Acylation Involving a Leaving group >> Azlactone OR No alert found OR SN2 >> SN2 reaction at a sp2 carbon atom OR SN2 >> SN2 reaction at a sp2 carbon atom >> Polarised alkenes with a halogen leaving group OR SN2 >> SN2 reaction at a sulphur atom OR SN2 >> SN2 reaction at a sulphur atom >> Thiols OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Halo-triazines by Protein binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aryl AND Azo AND Carboxylic acid AND Pyrazolone AND Sulfonic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Imidazolidine OR Imide by Organic Functional groups

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aryl AND Azo AND Carboxylic acid AND Pyrazolone AND Sulfonic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Saturated heterocyclic fragment by Organic Functional groups

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log BCF max which is >= 1.01 log(L/kg wet)

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log BCF max which is <= 3.15 log(L/kg wet)

Validity criteria fulfilled:

not specified

Conclusions:

The half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) was determined to be 224.78 days .

Executive summary:

Half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)was estimated by using OECD QSAR tool box v3.3 and using five closest read across chemicals with log kow as primary descriptor. The half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) was determined to be 224.78 days .

On the basis of half life of hydrolysis value it is concluded that this test chemical is not hydrolysable.

Description of key information

Half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)was estimated by using OECD QSAR tool box v3.3 and using five closest read across chemicals with log kow as primary descriptor. The half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) was determined to be 224.78 days .

On the basis of half life of hydrolysis value it is concluded that this test chemical is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

224.78 d

at the temperature of:

25 °C

Additional information

Results of predicted data study of target chemical tris (4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)and experimental study of its parent compound as read across chemicals are summarized below for hydrolysis endpoint.

In first weight of evidence study the half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)was estimated by using OECD QSAR tool box v3.3 and using five closest read across chemicals with log kow as primary descriptor. The half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) was determined to be 224.78 days. On the basis of half life of hydrolysis value it is concluded that this test chemical is not hydrolysable.

 

Next study was experimental study done from authoritative database (HSDB, 2017) for read across chemical trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophenylazo)pyrazole-3-carboxylate (CAS no. 1934 -21 -0) In this study the read across chemical 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 read across chemical is not hydrolysable.

 

Last study was also experimental study done from same source as mentioned above (HSDB, 2017) for another read across chemical Disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (CAS no. 2783 -94 -0). In this study the read across chemical 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 read across chemical is not hydrolysable.

On the basis of all the studies mentioned above it is concluded that half life of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) was 224.78 days. By considering half life value it is concluded that this test chemical is not hydrolysable and other both experimental studies of read across chemical also support it.