Sodium 3-(p-anilinophenylazo)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:

Data is predicted by OECD QSAR Toolbox version 3.4. The supporting QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Data is predicted by OECD QSAR Toolbox version 3.4.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate
- Molecular formula : C18H14N3O3S.Na
- Molecular weight: 375.383 g/mol
- Smiles notation : c1(Nc2ccccc2)ccc(\N=N\c2cc(ccc2)S(=O)(=O)[O-])cc1.[Na+]
- InChl : 1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1/b21-20+;
- Substance type: Organic
- Physical state: Solid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Details on sampling:

not specified

Estimation method (if used):

QSAR toolbox predicted

Details on test conditions:

not specified

Remarks:

not specified

Number of replicates:

not specified

Positive controls:

not specified

Negative controls:

not specified

Statistical methods:

not specified

Transformation products:

not specified

Key result

DT50:

97.222 d

Type:

other: Predicted

Remarks on result:

other: other details not available

Other kinetic parameters:

not specified

Details on results:

not specified

Results with reference substance:

not specified

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

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

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 AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> N-Substituted Aromatic Amines by Protein binding by OASIS v1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones and Trihydroxybenzenes OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones and Trihydroxybenzenes OR SN1 OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroaniline Derivatives by DNA binding by OASIS v.1.4

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Alkali Earth AND Non-Metals by Groups of elements

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "h"

Similarity boundary:Target: O=S(=O)(c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1)O{-}.[Na]{+}
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "i"

Similarity boundary:Target: O=S(=O)(c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1)O{-}.[Na]{+}
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "j"

Similarity boundary:Target: O=S(=O)(c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1)O{-}.[Na]{+}
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 260 Da

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 457 Da

Validity criteria fulfilled:

not specified

Conclusions:

The half-life of sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate is estimated to be 97.22 days, indicating that it is very negligibly hydrolysable.

Executive summary:

Hydrolysis of sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate was predicted using OECD QSAR toolbox version 3.4 (2017). The half-life of sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate is estimated to be 97.22 days. This value indicates that sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate is very negligibly hydrolysable.

Description of key information

The half-life of sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate is estimated to be 97.22 days, indicating that it is very negligibly hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

97.22 d

Additional information

Hydrolysis of sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate was predicted using OECD QSAR toolbox version 3.4 (2017). The half-life of sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate is estimated to be 97.22 days. This value indicates that sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate is very negligibly hydrolysable.