Sodium 4-chloro-3-nitrobenzenesulphonate

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:

Data is predicted using OECD QSAR toolbox version 3.4 and 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 the test material: Sodium 4-chloro-3-nitrobenzenesulphonate
- IUPAC Name : sodium 4-chloro-3-nitrobenzene-1-sulfonate
- Molecular formula: C6H4ClNO5SNa
- Molecular weight: 259.601 g/mol
- Smiles: S(=O)(=O)([O-])c1cc([N+]([O-])=O)c(Cl)cc1.[Na+]
- InChI: 1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid powder (Off white to pale yellow)

Radiolabelling:

not specified

Analytical monitoring:

not specified

Transformation products:

not specified

Key result

DT50:

200 d

Type:

not specified

Remarks on result:

other: other details not available

Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

((("a" or "b" )  and ("c" and ( not "d") )  )  and ("e" and "f" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups AND SN1 AND SN1 >> Nucleophilic attack after diazonium or carbenium ion formation AND SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups AND SN1 >> Nucleophilic attack after reduction and nitrenium ion formation AND SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups AND SN2 AND SN2 >> SN2 attack on activated carbon Csp3 or Csp2 AND SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.4

Domain logical expression index: "b"

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

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 199 Da

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 462 Da

Validity criteria fulfilled:

not specified

Conclusions:

The half life of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate was estimated to be 200 days. On the basis of this half life value it is concluded that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate is not hydrolysable.

Executive summary:

The half life of hydrolysis of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9) was estimated by using OECD QSAR tool box v3.4 by considering six closest read across chemicals with log Kow as primary descriptor. The half life of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate was estimated to be 200 days. On the basis of this half life value it is concluded that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate is not hydrolysable.

Description of key information

The half life of hydrolysis of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9) was estimated by using OECD QSAR tool box v3.4 by considering six closest read across chemicals with log Kow as primary descriptor. The half life of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate was estimated to be 200 days. On the basis of this half life value it is concluded that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

200 d

Additional information

The half life of hydrolysis of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9) was estimated by using OECD QSAR tool box v3.4 by considering six closest read across chemicals with log Kow as primary descriptor. The half life of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate was estimated to be 200 days. On the basis of this half life value it is concluded that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate is not hydrolysable.

The above prediction was supported by experimental data summarized in Hazardous substance database for 3-Nitrotoluene , U.S National Library of Medicine 2017 for structurally similar read across substance 3-Nitrotoluene (99 -08 -1).

The test chemical 3-Nitrotoluene (CAS no. (99-08-1) 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 the studies mentioned above it is concluded that half life of test chemical

Sodium 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9) was 200 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.