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Hydrolysis

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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:
other: estimated data
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): 2-aminotoluene-4-sulphonic acid
- Molecular formula: C7H9NO3S
- Molecular weight: 187.218 g/mol
- Smiles notation: O=S(=O)(O)c1ccc(c(N)c1)C
- InChl: 1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
- Substance type: Organic
- Physical state: Solid powder (white to pinkish white)
Radiolabelling:
not specified
Analytical monitoring:
not specified
Transformation products:
not specified
Key result
Temp.:
25 °C
DT50:
297.47 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" or "c" or "d" )  and "e" )  and "f" )  and ("g" and "h" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acid moiety OR Anilines (Hindered) by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.3 ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Kb, pH 8)(Hydrowin) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 162 Da

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 993 Da

Validity criteria fulfilled:
not specified
Conclusions:
The half life of test chemical 2-aminotoluene-4-sulphonic acid was estimated to be 297.46 days. On the basis of this half life value it is concluded that test chemical 2-aminotoluene-4-sulphonic acid is not hydrolysable.
Executive summary:

The half life of hydrolysis of test chemical 2-aminotoluene-4-sulphonic acid ( CAS no. 618 -03 -1) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The half life of test chemical 2-aminotoluene-4-sulphonic acid was estimated to be 297.46 days. On the basis of this half life value it is concluded that test chemical 2-aminotoluene-4-sulphonic acid is not hydrolysable.

Description of key information

The half life of hydrolysis of test chemical 2-aminotoluene-4-sulphonic acid ( CAS no. 618 -03 -1) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The half life of test chemical 2-aminotoluene-4-sulphonic acid was estimated to be 297.46 days. On the basis of this half life value it is concluded that test chemical 2-aminotoluene-4-sulphonic acid is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
297.46 d
at the temperature of:
25 °C

Additional information

Predicted data for target chemical 2-aminotoluene-4-sulphonic acid ( CAS no. 618 -03 -1) and experimental study for its structurally similar read across chemical have been conducted and their results are summarized below.

 

In a predicted data study the half life of hydrolysis of test chemical 2-aminotoluene-4-sulphonic acid ( CAS no. 618 -03 -1) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The half life of test chemical 2-aminotoluene-4-sulphonic acid was estimated to be 297.46 days. On the basis of this half life value it is concluded that test chemical 2-aminotoluene-4-sulphonic acid is not hydrolysable.

 

Next study was experimental study done from authoritative database (HSDB, 2017) in this study the hydrolysis rate constant of read across chemical 4-aminobenzenesulfonic acid obtained was 2.9X10+9 L/mol-sec L/mol/sec .The half life of hydrolysis obtained at pH 7 was 276 days. Since half life of hydrolysis is more than 10 days so it is concluded that read across chemical 4-aminobenzenesulfonic acid shows negligible hydrolysis that means it is not hydrolysable.

 

On the basis of both the studies mentioned above it can be concluded that test chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618 -03 -1) is not hydrolysable.