2-chlorobenzene-1,4-diammonium sulphate

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: 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:

IUPAC name: 2-chlorobenzene-1,4-diammonium sulphate
Molecular formula: C6H7ClN2.xH2O4S
Molecular weight:240.6661
substance type: organic
physical state: light grey colored solid powder.
InChI:1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
Smiles:S(=O)(=O)(O)O.c1(c(ccc(c1)N)N)Cl

Radiolabelling:

not specified

Analytical monitoring:

not specified

Transformation products:

not specified

Key result

Temp.:

25 °C

DT50:

127.917 d

Type:

not specified

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 "h" )  and "i" )  and "j" )  and ("k" and "l" )  )

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 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: "c"

Referential boundary: The target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD ONLY

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) OR Anilines (Unhindered) OR Inorganic Compound by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Kb, pH 7)(Hydrowin) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as weeks - months by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found AND SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) AND Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 97 Da

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 169 Da

Validity criteria fulfilled:

not specified

Conclusions:

The half life of hydrolysis of test chemical 2-chlorobenzene-1,4-diammonium sulphate was estimated to be 127.91 days. On the basis of this half life value it is concluded that this test chemical is shows negligible hydrolysis that means it not hydrolysable.

Executive summary:

The half life of hydrolysis of test chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) was estimated by uisng OECD QSAR tool box v3.3 and

by considering five closest read across chemical with log Kow as primary descriptor. The half life of hydrolysis of test chemical  2-chlorobenzene-1,4-diammonium sulphate was estimated to be 127.91 days. On the basis of this half life value it is concluded that this test chemical is shows negligible hydrolysis that means it not hydrolysable.

Description of key information

The half life of hydrolysis of test chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) was estimated by using OECD QSAR tool box v3.3 and

by considering five closest read across chemical with log Kow as primary descriptor. The half life of hydrolysis of test chemical  2-chlorobenzene-1,4-diammonium sulphate was estimated to be 127.91 days. On the basis of this half life value it is concluded that this test chemical is shows negligible hydrolysis that means it not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

127.91 d

at the temperature of:

25 °C

Additional information

Predicted data study for target chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) and experimental study for its structurally similar read across chemical are summarized below for hydrolysis enpoint.

In predicted data study the half life of hydrolysis of test chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) was estimated by using OECD QSAR tool box v3.3 and

by considering five closest read across chemical with log Kow as primary descriptor. The half life of hydrolysis of test chemical  2-chlorobenzene-1,4-diammonium sulphate was estimated to be 127.91 days. On the basis of this half life value it is concluded that this test chemical is shows negligible hydrolysis that means it not hydrolysable.

Next the supporting experimental study was done from authoritative database (HSDB, 2017) i 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 this test chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2)

is not hydrolysable.