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EC number: 282-846-2 | CAS number: 84434-47-9
Endpoint summary
Administrative data
Description of key information
Hydrolysis
Hydrolysis of N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (CAS no. 84434 -47 -9) is predicted using OECD QSAR toolbox version 3.4 (2017) with logKow as the primary descriptor. The estimated half-life of N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene} cyclo hexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate was estimated to be 13.82 days, indicating that it is not hydrolysable.
Additional information
Hydrolysis
Various predicted data for the target chemical N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (CAS No. 84434-47-9) and supporting weight of evidence study from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:
In a 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 -(methylamino) phenyl]methylene}cyclohexa-2,5 -dien-1-ylidene)-N-methylmethanaminium acetate (CAS no. 84434 -47 -9) was predicted. The estimated half-life of N-(4 -{[4 -(dimethylamino)phenyl] [4 -(methylamino)phenyl]methylene}cyclo hexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate was estimated to be 13.82 days, indicating that it is not hydrolysable.
In an anotherprediction 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 -(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(CAS No. 84434-47-9) was estimated.The estimated half-life of test chemical was estimated to be 43.449 and 4.345 days at pH 7 and 8 (at 25 deg C) respectively. Based on the half-life value (43.449 days at pH 7.0), it indicates that chemical is not hydrolysable.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical (4 -(4,4'-Bis(dimethylamino)benzhydrylidene)cyclohexa-2,5 -dien-1 -ylidene)dimethylammonium, chloride (CAS no. 548-62-9),the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical (4 -(4,4'-Bis(dimethylamino) benzhydrylidene)cyclohexa-2,5 -dien-1 -ylidene)dimethylammonium, chloride. The second order hydrolysis rate constant of (4 -(4,4'-Bis(dimethylamino) benzhydrylidene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium, chloride was determined to be 3.707L/mol-sec with a corresponding half-lives of 22 and 2 days at pH 7 and 8, respectively. Based on the half-life values (22 days at pH 7.0), it is concluded that the chemical (4 -(4,4'-Bis(dimethylamino)benzhydrylidene)cyclohexa-2,5 -dien-1 -ylidene)dimethylammonium, chloride is not hydrolysable.
On the basis of the above results for target chemical N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (from OECD QSAR toolbox version 3.4 and EPI Suite, 2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the test chemical N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate is not hydrolysable.
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