Aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex

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: as mentioned below

Principles of method if other than guideline:

The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex
- Molecular formula: C16H9AlN2O7S2
- Molecular weight: 432.368 g/mol
- Smiles notation: c12c(cc(S(=O)(=O)[O-])cc2)ccc(c1\N=N\c1ccc(S(=O)(=O)[O-])cc1)[O-].[Al+3]
- InChl: 1S/C16H12N2O7S2.Al/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;/h1-9,19H,(H,20,21,22)(H,23,24,25);/q;+3/p-3/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

Key result

DT50:

159.484 d

Type:

other: estimated data

Remarks on result:

other: Other details not known

Details on results:

According to the results of this study, the test subnstance can be considered as stable at pH 7 and pH 9. At pH4, the substance is hydrolytically unstable. Acetone and methyl mercaptan were identified as decomposition products.

The evaluation of the half

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 "j" )  and "k" )  and "l" )  and "m" )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and "r" )  and ("s" and "t" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acid moiety OR Not classified OR Phenols by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure OR Strong binder, OH group by Estrogen Receptor Binding ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Cation OR Mixture by Substance Type ONLY

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 No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis >> Dithiocarbamates OR Michael Addition OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds  OR Michael Addition >> Polarised Azo compounds OR Michael Addition >> Polarised Azo compounds >> Azocarbonamides OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR Radical reactions OR Radical reactions >> Free radical formation OR Radical reactions >> Free radical formation >> Hydroperoxides OR Radical reactions >> Free radical formation >> Organic peroxy compounds OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds  OR SNVinyl OR SNVinyl >> SNVinyl at a vinylic (sp2) carbon atom OR SNVinyl >> SNVinyl at a vinylic (sp2) carbon atom >> Vinyl type compounds with electron withdrawing groups  by Protein binding by OASIS v1.3

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast AND Not calculated by Biodeg probability (Biowin 1) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast AND Not calculated by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast AND Not calculated by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast AND Not calculated by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Not calculated AND weeks - months by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure AND Strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as No alert found by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as alpha,beta-unsaturated aliphatic alkoxy group (Genotox) OR Structural alert for genotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "r"

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

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 136 Da

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 281 Da

Validity criteria fulfilled:

not specified

Conclusions:

The estimated half-life of aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was estimated to be 159.48 days, indicating that it is not hydrolysable.

Executive summary:

Hydrolysis of chemical aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex (CAS no. 15790 -07 -5) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. The estimated half-life of aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was estimated to be 159.48 days, indicating that it is not hydrolysable.

Description of key information

Hydrolysis of chemical aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex (CAS no. 15790 -07 -5) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. The estimated half-life of aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was estimated to be 159.48 days, indicating that it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

159.48 d

Additional information

Hydrolysis of chemical aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex (CAS no. 15790 -07 -5) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. The estimated half-life of aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was estimated to be 159.48 days, indicating that it is not hydrolysable.