Reaction mass of 3H-Indolium, 2-[[2-(4-methoxyphenyl)-2-methylhydrazinylidene]methyl]-1,3,3-trimethyl- and acetate

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Estimated data generated using the EPI Suite model developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Data is from HYDROWIN v2.00 of EPI suite.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : Reaction mass of 3H-Indolium, 2-[[2-(4-methoxyphenyl)-2-methylhydrazinylidene]methyl]-1,3,3-trimethyl- & acetate- Molecular formula : C20H24N3OC2H3O2- Molecular weight : 381.473 g/mol- Smiles notation : [N+]=1(c2ccccc2C(C)(C)C1\C=N\NCc1ccc(cc1)OC)C.C(C)(=O)[O-]- InChl : 1S/C20H23N3O.C2H4O2/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15;1-2(3)4/h5-12,14H,13H2,1-4H3;1H3,(H,3,4)- Substance type: Organic- Physical state: Liquid (Yellow)

Radiolabelling:

not specified

Analytical monitoring:

not specified

Estimation method (if used):

HYDROWIN v2.00

Positive controls:

not specified

Negative controls:

not specified

Transformation products:

not specified

Key result

pH:

7

Temp.:

25 °C

DT50:

16.3 d

Type:

other: estimated data

Remarks on result:

other: Other details not known

Key result

pH:

8

Temp.:

25 °C

DT50:

1.63 d

Type:

other: estimated data

Remarks on result:

other: Other details not known

Validity criteria fulfilled:

not specified

Conclusions:

The estimated half-life of Reaction mass of 3H-Indolium, 2-[[2-(4-methoxyphenyl)-2-methylhydrazinylidene]methyl]-1,3,3-trimethyl- & acetate was determined to be 16.3 and 1.63 days at pH 7.0 and 8.0 (at 25ᵒC) respectively. Thus, based on the half-life value (16.3 days at pH 7.0), it indicates that chemical Reaction mass of 3H-Indolium, 2-[[2-(4-methoxyphenyl)-2-methylhydrazinylidene]methyl]-1,3,3-trimethyl- & acetate is not hydrolysable.

Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface prediction model was used to predict the hydrolysis half-life of test compound Reaction mass of 3H-Indolium, 2-[[2-(4 -methoxyphenyl)-2 -methylhydrazinylidene]methyl]-1,3,3 -trimethyl- & acetate. The estimated half-life of Reaction mass of 3H-Indolium, 2 -[[2 -(4 -methoxyphenyl)-2 -methylhydrazinylidene]methyl]-1,3,3 -trimethyl- & acetate was determined to be 16.3 and 1.63 days at pH 7.0 and 8.0 (at 25ᵒC) respectively. Thus, based on the half-life value (16.3 days at pH 7.0), it indicates that chemical Reaction mass of 3H-Indolium, 2-[[2-(4-methoxyphenyl)-2-methylhydrazinylidene]methyl]-1,3,3-trimethyl- & acetate is not hydrolysable.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface prediction model was used to predict the hydrolysis half-life of test compound Reaction mass of 3H-Indolium, 2-[[2-(4 -methoxyphenyl)-2 -methylhydrazinylidene]methyl]-1,3,3 -trimethyl- & acetate. The estimated half-life of Reaction mass of 3H-Indolium, 2 -[[2 -(4 -methoxyphenyl)-2 -methylhydrazinylidene]methyl]-1,3,3 -trimethyl- & acetate was determined to be 16.3 and 1.63 days at pH 7.0 and 8.0 (at 25ᵒC) respectively. Thus, based on the half-life value (16.3 days at pH 7.0), it indicates that chemical Reaction mass of 3H-Indolium, 2-[[2-(4-methoxyphenyl)-2-methylhydrazinylidene]methyl]-1,3,3-trimethyl- & acetate is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

16.3 d

at the temperature of:

25 °C

Additional information

Predicted data for the target chemical Reaction mass of 3H-Indolium, 2-[[2-(4-methoxyphenyl)-2-methylhydrazinylidene]methyl]-1,3,3-trimethyl- & acetateand supporting study from authoritative database for its structurally similar read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

In a prediction done using theHYDROWIN v2.00 program of Estimation Programs Interface prediction model was used to predict the hydrolysis half-life of test compound Reaction mass of 3H-Indolium, 2-[[2-(4 -methoxyphenyl)-2 -methylhydrazinylidene]methyl]-1,3,3 -trimethyl- & acetate. The estimated half-life of Reaction mass of 3H-Indolium, 2 -[[2 -(4 -methoxyphenyl)-2 -methylhydrazinylidene]methyl]-1,3,3 -trimethyl- & acetate was determined to be 16.3 and 1.63 days at pH 7.0 and 8.0 (at 25ᵒC) respectively. Thus, based on the half-life value (16.3 days at pH 7.0), it indicates that chemical Reaction mass of 3H-Indolium, 2-[[2-(4-methoxyphenyl)-2-methylhydrazinylidene]methyl]-1,3,3-trimethyl- & acetate is not hydrolysable.

 

For the test chemical from authoritative database (2017), the half-life and base catalyzed hydrolysis rate constant of the test chemical was estimated using structure estimation method. The based catalyzed hydrolysis rate constant of test chemical was determined to be 0.016 L/mol-sec, respectively with a corresponding half-lives of 13 and 1.3 years at pH 7 and 8, respectively. Based on the half-life values, it is concluded that test chemical is not hydrolysable.

 

On the basis of the above results for target chemical Reaction mass of 3H-Indolium, 2-[[2-(4-methoxyphenyl)-2-methylhydrazinylidene]methyl]-1,3,3-trimethyl- & acetate(from modelling database, 2017), it can be concluded that the target chemical Reaction mass of 3H-Indolium, 2-[[2-(4-methoxyphenyl)-2-methylhydrazinylidene]methyl]-1,3,3-trimethyl- & acetate is not hydrolysable.