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Environmental fate & pathways

Hydrolysis

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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 : N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate- Molecular formula: C33H32N3C2H3O2- Molecular weight : 529.68 g/mol- Smiles notation : [N+](=C1/C=CC(\C=C1)=C(\c1ccc(c2ccccc12)Nc1ccccc1)c1ccc(cc1)N(C)C)(\C)C.C(C)(=O)[O-]- InChl : 1S/C33H31N3.C2H4O2/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;1-2(3)4/h5-23H,1-4H3;1H3,(H,3,4)- Substance type:Organic- Physical state:Liquid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Estimation method (if used):
HYDROWIN v2.00
Transformation products:
not specified
Key result
pH:
7
Temp.:
25 °C
DT50:
16.337 d
Type:
other: estimated
Remarks on result:
other: Hydrolysis rate constant is 4.910 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
1.634 d
Type:
other: estimated
Remarks on result:
other: Hydrolysis rate constant is 4.910 L/mol-sec

HYDROWIN Program (v2.00) Results:

================================

SMILES : CC(=O)ON(C)(C)=C1C=CC(=C(c4ccc(N(C)C)cc4)c2ccc(Nc5ccccc5)c3ccccc23)C=C1

CHEM :

MOL FOR: C35 H35 N3 O2

MOL WT : 529.69

--------------------------- HYDROWIN v2.00 Results ---------------------------

NOTE: Fragment(s) on this compound are NOT available from the fragment

library. Substitute(s) have been used!!! Substitute R1, R2, R3,

or R4 fragments are marked with double astericks "**".

ESTER: R1-C(=O)-O-R2 R1: -CH3

** R2: -NH2

Kb hydrolysis at atom # 2: 4.910E+000 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 4.910E+000 L/mol-sec

Kb Half-Life at pH 8: 1.634 days

Kb Half-Life at pH 7: 16.337 days

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate was estimated to be 16.337 and 1.634 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it undergoes slow to negligible hydrolysis.
Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound

N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate (CAS No. 83803 -79 -6). The estimated half-life of test chemical was estimated to be 16.337 and 1.634 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it undergoes slow to negligible hydrolysis.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound

N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate (CAS No. 83803 -79 -6). The estimated half-life of test chemical was estimated to be 16.337 and 1.634 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it undergoes slow to negligible hydrolysis.

Key value for chemical safety assessment

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

Additional information

Various predicted data for the target chemicalN-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate(CAS No. 83803-79-6) were reviewed for the hydrolysis end point which are summarized as below:

 

In aprediction done using the HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model, the hydrolysis half-life of test compound N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate(CAS No. 83803-79-6) was estimated.The estimated half-life of test chemical was estimated to be 16.337 and 1.634 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it undergoes slow to negligible hydrolysis.

In an another prediction done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, the hydrolysis of N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen-1 -yl)methylene)cyclohexa-2,5 -dienylidene)-N-methylmethanaminium acetate was predicted.The estimated half-life of N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen-1 -yl)methylene) cyclohexa-2,5 -dienylidene)-N-methylmethanaminium acetate was estimated to be 229.26 days, indicating that it is not hydrolysable.

 

On the basis of the above results for target chemicalN-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate (from OECD QSAR toolbox version 3.4 and EPI Suite, 2017), it can be concluded that the test chemical N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen-1 -yl) methylene)cyclohexa-2,5 -dienylidene)-N-methylmethanaminium acetate undergoes slow to negligible hydrolysis.