4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride

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 by OECD QSAR Toolbox version 3.. The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

The data is predicted using the OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): Benzenamine, 4,4'-carbonimidoylbis(N,N-diethyl-), hydrochloride (1:1), Basic Yellow 37
- Molecular formula : C21H29N3.ClH
- Molecular weight : 359.942 g/mol
- Smiles notation : C(=N)(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC.Cl
- InChl : 1S/C21H29N3.ClH/c1-5-23(6-2)19-13-9-17(10-14-19)21(22)18-11-15-20(16-12-18)24(7-3)8-4;/h9-16,22H,5-8H2,1-4H3;1H
- Substance type: Organic
- Physical state: solid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Details on sampling:

not specified

Buffers:

not specified

Estimation method (if used):

The data is predicted using the OECD QSAR toolbox version 3.4 with log Kow as the primary descriptor.

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

Preliminary study:

not specified

Test performance:

not specified

Transformation products:

not specified

Details on hydrolysis and appearance of transformation product(s):

not specified

Key result

DT50:

156.42 d

Type:

not specified

Remarks on result:

other: other details not specified

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 "d" )  and ("e" and "f" )  )

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 >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Inorganic Compound AND Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as days - weeks AND weeks - months by Biodeg primary (Biowin 4) ONLY

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 116 Da

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 1.02E003 Da

Validity criteria fulfilled:

not specified

Conclusions:

The hydrolytic half-life of 4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride was estimated to be 156.41 days, indicating that it is
very negligibly hydrolysable.

Executive summary:

Hydrolysis of 4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride was predicted using OECD QSAR toolbox version 3.3 (2017). The

hydrolytic half-life of 4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride was estimated to be 156.41 days. This value indicates that

4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride very negligibly hydrolysable.

Description of key information

The hydrolytic half-life of 4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride was estimated to be 156.41 days, indicating that it is

very negligibly hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

156.41 d

Additional information

Predicted data for the test substance 4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride and its structurally related substance were reviewed for hydrolysis endpoint and are presented below as weight of evidence approach:

Hydrolysis of4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloridewas predicted using OECD QSAR toolbox version 3.3 (2017). The

hydrolytic half-life of 4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride was estimated to be 156.41 days. This value indicates that

4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride very negligibly hydrolysable.

The hydrolysis rate conatant of structuralyy related chemical 4-[(4-dimethylaminophenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (CAS 569 -64 -2) estimated is 4.31e-11 cm3/mol/sec, as this hydrolysis rate constant is very less this chemical shows negligible hydrolysis and it is also supported by data obtained from authoritative database ( HSDB) that this chemical lack hydrolyzable functional group and does not undergo hyrolysis.

Considering the above summarised data and by applying weight of evidence approach it can be concluded that the substance

4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride is very negligibly/ slowly hydrolysable.