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Hydrolysis

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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 prediction is done using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached.
Qualifier:
no guideline available
Principles of method if other than guideline:
The prediction is done using OECD QSAR toolbox version 3.3.
GLP compliance:
not specified
Radiolabelling:
not specified
Analytical monitoring:
not specified
Transformation products:
not specified
Temp.:
25 °C
DT50:
167.64 d
Type:
other: Estimated
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" or "d" or "e" )  and "f" )  and ("g" and ( not "h") )  )  and "i" )  and ("j" and "k" )  )

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 Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.3

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 >> Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Anilines (amino-para) AND Anilines (Unhindered) by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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

Domain logical expression index: "h"

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

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 122 Da

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 328 Da

Validity criteria fulfilled:
not specified
Conclusions:
The half-life of 2-chloro-p-phenylenediamine was estimated to be 167.64 days at temperature 25degC, indicating that the substance 2-chloro-p-pheny lenediamine is not hydrolysable.
Executive summary:

The hydrolysis study of 2-chloro-p-phenylenediamine was predicted using OECD QSAR toolbox version 3.3 (2017) to predict the hydrolysis half-life of test compound 2-chloro-p-phenylenediamine. (CAS No.615-66-7).The half-life of 2-chloro-p-phenylenediamine was estimated to be 167.64 days at temperature 25 degC, indicating that the substance 2-chloro-p-phenylenediamine is not hydrolysable.

Description of key information

The hydrolysis study of 2-chloro-p-phenylenediamine was predicted using OECD QSAR toolbox version 3.3 (2017) to predict the hydrolysis half-life of test compound 2-chloro-p-phenylenediamine. (CAS No.615-66-7).The half-life of 2-chloro-p-phenylenediamine was estimated to be 167.64 days at temperature 25 degC, indicating that the substance 2-chloro-p-phenylenediamine is not hydrolysable.

Key value for chemical safety assessment

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

Additional information

In a different studies, 2-chloro-p-phenylenediamine (CAS No.615-66-7) has been investigated for its hydrolysis potential to a greater or lesser extent. These include predicted and experimental study for target substance 2-chloro-p-phenylenediamine (CAS No.615-66-7) and for its closest read across substances 3-Chloroaniline (CAS No.- 108-42-9), 2,4,6-trichloroaniline (CAS No.- 634-93-5) and 3,4-Dichloroaniline (CAS No.- 95-76-1) by considering its structure-activity relationships, were reviewed and are summarized as follows:

 

The hydrolysis study of 2-chloro-p-phenylenediamine was predicted using OECD QSAR toolbox version 3.3 (2017) to predict the hydrolysis half-life of test compound 2-chloro-p-phenylenediamine (CAS No.615-66-7).The half-life of 2-chloro-p-phenylenediamine was estimated to be 167.64 days at temperature 25 degC, indicating that the substance 2-chloro-p-phenylenediamine is not hydrolysable.

 

Supported by the study from an authoritative database (Hazardous Substances Data Bank (HSDB, 2017) for a read across substance 3-Chloroaniline (CAS No.- 108-42-9).The substance 3-Chloroaniline (CAS No.- 108-42-9) is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups.

 

In addition, the study from the same authoritative database (Hazardous Substances Data Bank (HSDB, 2017) indicates that the substance 2,4,6-trichloroaniline (CAS No.- 634-93-5) is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups.

 

Moreover, the substance 3,4-Dichloroaniline (CAS No.- 95-76-1) is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups . (HSDB, 2017)

 

Based on the above available studies for the target and read across substance, it can be concluded that the test substance 2-chloro-p-phenylenediamine (CAS No.615-66-7) is not expected to undergo hydrolysis in the environment i.e., it is not hydrolysable.