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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.
Biodegradation in water
Biodegradability 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 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 0% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical N-(4 -{[4 -dimethylamino)][4 -(methylamino)phenyl]methylene} cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate was estimated to be not readily biodegradable in water.
Biodegradation in water and sediment
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the 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). If released in to the environment, 3.08% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of test chemical in sediment is estimated to be 541.66 days (13000 hrs). Based on this half-life value, it indicates that N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methyl methanaminium acetate is persistent in sediment.
Biodegradation in soil
The half-life period of test chemical N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (CAS No. 84434 -47 -9) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 54.9% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical in soil is estimated to be 120 days (2880 hrs). Based on this half-life value of N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.
Bioaccumulation: aquatic / sediment
From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is 29 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is not expected to bioaccumulate in the food chain.
Adsorption / desorption
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test substance N-(4-{[4-(dimethylamino)phenyl][4-(methyl amino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate was estimated to be 4140 L/kg (log Koc = 3.617).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene) -N-methylmethanaminium acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
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.
Biodegradation in water
Various predicted data for the target compound N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate(CAS No. 84434 -47 -9) and various supporting weight of evidence studies for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical 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.Test substance undergoes 0% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical N-(4 -{[4 -dimethylamino)][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate was estimated to be not readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the 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) in the presence of mixed populations of environmental microorganisms was estimated.The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl] methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate is expected to be not readily biodegradable.
In a supporting weight of evidence study from peer reviewed journal (Toshihide Saito et. al, 1984) for the read across chemical 4,4'-carbonimidoylbis (N,N-dimethylaniline) hydrochloride (CAS no. 2465 -27 -2), biodegradation experiment was conducted for evaluating the percentage biodegradability of read across substance 4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride. Activated sludge was used as a test inoculum obtained from municipal sewage. Test substance of conc. 500 mg/l was prepared and diluted as needed. The COD measurement was performed by the potassium dichromate reflux method based on Japanese Industrial Standards. In the BOD measurement, a sample solution was taken into a container. Then JIS-BOD testing solutions, i.e. 3 ml of A solution and 1 ml of B, C, D solutions were added to the sample solution, respectively. Then 5 ml of the supernatant of the municipal sewage activated sludge was added to the sample solution and diluted to 300 ml with water. Immediately, the BOD-time curve was recorded at 20~ using an Ohkura OM-200I type coulometer. The TOC measurement was carried out by a Yanagimoto TOC-ILW.BOD5, COD, ThOD and TOC value of the read across chemical was determined to be 0.038, 1.42, 2.50 and 0.32 g/g, respectively. The BOD5/TOC ratio of read across chemical was determined to be 0.12 (i.e. ranges in between 0.08-0.89), indicating that the chemical is highly resistant to aerobic biodegradation. Thus, based on this value BOD5/TOC value, it can be concluded that the chemical 4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride is not readily biodegradable in nature.
For the same read across chemical 4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride (CAS no. 2465-27-2), biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of read across substance 4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride. (CAS no. 2465-27-2) (J-CHECK, 2017). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance was determined to 0 and 12% by BOD and UV-Vis parameter in 14 days. Thus, based on percentage degradation, 4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride is considered to be not readily biodegradable in nature.
Another biodegradation study (from authoritative databaseJ-CHECK, 2017)was conducted for 28 days for evaluating the percentage biodegradability of read across substance 4,4'-methylenebis(N,N-dimethylaniline) (CAS no. 101 -61 -1). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance was determined to 0 and 1% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 4,4'-methylenebis(N,N-dimethylaniline) is considered to be not readily biodegradable in nature.
On the basis of 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 3.3 and EPI suite, 2017) and for its read across substance (from peer reviewed journal and authoritative database J-CHECK), it can be concluded that the test substance N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate can be expected to be not readily biodegradable in nature.
Biodegradation in water and sediment
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the 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). If released in to the environment, 3.08% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of test chemical in sediment is estimated to be 541.66 days (13000 hrs). Based on this half-life value, it indicates that N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methyl methanaminium acetate is persistent in sediment.
Biodegradation in soil
The half-life period of test chemical N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (CAS No. 84434 -47 -9) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 54.9% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical in soil is estimated to be 120 days (2880 hrs). Based on this half-life value of N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.
On the basis of available information, the test substance N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene)- N-methylmethanaminium acetate can be considered to be not readily biodegradable in nature.
Bioaccumulation: aquatic / sediment
Two results including different predicted data from validated models for bioaccumulation (BCF) endpoint of 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)were summarized as follows:
First prediction done using BCFBAF (v3.00) model indicate the estimated bio concentration factor (BCF) for N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is 29 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is not expected to bio accumulate in the aquatic environment.
Above prediction assist by result from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the bioaccumulation i.e BCF for test substance N-(4 -{[4 -(dimethylamino) phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate was estimated to be 183 dimensionless.The predicted BCF result was based on the 5 OECD principles. Thus based on the BCF value it is concluded that the test substance N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is non-bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
Thus based on the above information for bioaccumulation endpoint, it can be concluded that the test substance N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl] methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate (Cas no. 84434-47-9) is expected to be non Bioaccumulative in aquatic environment .
Adsorption / desorption
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test substance N-(4-{[4-(dimethylamino)phenyl][4-(methyl amino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate was estimated to be 4140 L/kg (log Koc = 3.617).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene) -N-methylmethanaminium acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
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