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EC number: 221-831-7 | CAS number: 3248-91-7
Endpoint summary
Administrative data
Description of key information
Biodegradation
Biodegradation in water
Biodegradability of 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride (CAS no. 3248-91-7) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 22.375% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride 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 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7). If released in to the environment, 2.06 % 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 whereas the half-life period of test chemical in sediment is estimated to be 541.6 days (1300 hrs). However, as the percentage release of test chemical into the sediment is greater than 1% (i.e, reported as 49.8 %), indicates that test chemical is persistent in sediment.
Biodegradation in soil
The half-life period of 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248 -91-7) 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, 48.1 % 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 test chemical, it is concluded that the chemical is persistent in the soil environment.
Bioaccumulation in aquatic /sediment.
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7). The bioconcentration factor (BCF) of 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate was estimated to be 4.796 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride is not expected to bioaccumulate in the food chain.
Transport and distribution
Adsorption/ desorption
The Soil Adsorption Coefficient i.e Koc value of test substance 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride(CAS no. 3248 -91 -7) was estimated using Adsorption Coefficient module (v12.1.0.50374) program asKoc 1, 1.96, 6.55, 39.5, 166, 251,264 and 266 at pH range 0-3.0, 4.0,5.0, 6.0, 7.0, 8.0, 9.0 and 10.0 to 14.0 (log Koc value ranges from 0.3 ± 1.0, 0.8 ± 1.0, 1.6 ± 1.0, 2.2 ± 1.0, and 2.4 ± 1.0) respectively.This Koc value indicates that the substance
4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride
has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Additional information
Biodegradation
Biodegradation in water
Following different studies includes predicted data and experimental study for the target chemical and the structurally similar read across to conclude the biodegradation in water of 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7) in environment.
Biodegradability of 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride (CAS no. 3248-91-7) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 22.375% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride was estimated to be not readily biodegradable in water.
Similar estimated data from Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS no. 3248-91-7) in the presence of mixed populations of environmental microorganisms. 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 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride is expected to be not readily biodegradable.
The predicted data is supported by the experimental study of structurally similar read across Biphenyl-2-ylamine (CAS: 90-41-5) from the J-check indicates that the Biodegradation of Biphenyl-2-ylamine in water was assessed by the screening tests. The Biphenyl-2-ylamine as found to be non biodegradable after 28 days of duration, calculated on the basis of results obtained from BOD ,TOC and HPLC analysis.
Further it is supported by the experimental study for the structurally similar read across 4,4'-methylenedianiline(CAS: 101-77-9) from the
J-check indicates that the Biodegradation of 4,4'-methylenedianiline in water was assessed by the screening tests. The 4,4'-methylenedianiline as found to be non biodegradable after 28 days of duration, calculated on the basis of results obtained from BOD ,TOC and HPLC analysis.
On the basis of above results for target chemical 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7) (from EPI suite) and for its read across chemical (from J-CHeck 2017) it can be concluded that the chemical 2-4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7) is not biodegradable in water.
Biodegradation in water and sediment
Following different studies includes predicted data and experimental study for the target chemical and the structurally similar read across to conclude the biodegradation in water of 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7) in environment.
Biodegradability of 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride (CAS no. 3248-91-7) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 22.375% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride was estimated to be not readily biodegradable in water.
Similar estimated data from Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS no. 3248-91-7) in the presence of mixed populations of environmental microorganisms. 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 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride is expected to be not readily biodegradable.
The predicted data is supported by the experimental study of structurally similar read across Biphenyl-2-ylamine (CAS: 90-41-5) from the J-check indicates that the Biodegradation of Biphenyl-2-ylamine in water was assessed by the screening tests. The Biphenyl-2-ylamine as found to be non biodegradable after 28 days of duration, calculated on the basis of results obtained from BOD ,TOC and HPLC analysis.
Further it is supported by the experimental study for the structurally similar read across 4,4'-methylenedianiline(CAS: 101-77-9) from the
J-check indicates that the Biodegradation of 4,4'-methylenedianiline in water was assessed by the screening tests. The 4,4'-methylenedianiline as found to be non biodegradable after 28 days of duration, calculated on the basis of results obtained from BOD ,TOC and HPLC analysis.
On the basis of above results for target chemical 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7) (from EPI suite) and for its read across chemical (from J-CHeck 2017) it can be concluded that the chemical 2-4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7) is not biodegradable in water.
Biodegradation in soil
The half-life period of 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248 -91-7) 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, 48.1 % 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 test chemical, it is concluded that the chemical is persistent in the soil environment.
Bioaccumulation
Bioaccumulation in aquatic /sediment.
Following different studies includes predicted data and experimental study for the target chemical and the structurally similar read across to conclude the bioaccumulation of 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7) in environment.
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7). The bioconcentration factor (BCF) of 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate was estimated to be 4.796 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride is not expected to bioaccumulate in the food chain.
Similar estimation is done byACD (Advanced Chemistry Development)/I-Lab predictive moduleUsing Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale (pH 0 -14) of the test substance4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride(CAS no. 3248 -91-7) was estimated to be in a range of 1 -17.1. This value indicates that the test substance4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloridewas considered to be non-accumulative in aquatic organisms.
Futher estimation 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 substance4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7)was estimated to be37.4dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance
4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride
is non-bioaccumulative in nature.
The predicted data of the target chemical is supported by the strucurally similar read across Biphenyl-2-ylamine(CAS: 90-41-5) from J-CHECK indicating that the Bioaccumulation test of Biphenyl-2-ylamine was carried out in fish or shellfish. The bioconcentration factor (BCF) of Biphenyl-2-ylamine (CAS No. 90-41-5) is 10-30 L/kg at a concentration of 200 ppb(w/v) and 10-42 L/kg at a concentration of 20 ppb(w/v) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.
Another experimental study for the strucurally similar read across 4,4'-methylenedianiline (CAS: 101 -77 -9) from the publication Chemosphere 1994 and j-check suggests that the Bioaccumulation test was carried out on fish or shellfish to study the Bioaccumulation of 4,4'-methylenedianiline in environment. The bioconcentration factor (BCF) of 4,4'-methylenedianiline (CAS No. 101-77-9) is3-14L/kg at a concentration of0.2ppb(w/v) and3.1-15L/kg at a concentration of0.02ppb(w/v) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.
On the basis of above results for target chemical 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7) (from EPI suite, ACD LAB CompTox Chemistry Dashboard) and for its read across chemical (from J-CHeck 2017 and peer reviewed journal), and the value of BCF ranges from 1 to 42 which does not exceed the bio-concentration threshold of 2000, it can be concluded that the chemical 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride is not expected to be bioaccumulate in the food chain.
Transport and distribution
Adsorption/ desorption
Following predicted data for the target chemical 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride (CAS: 3248 -91 -7) is summarized to conclude the adsrpotion potential of
The Soil Adsorption Coefficient i.e Koc value of test substance4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride(CAS no. 3248 -91 -7) was estimated using Adsorption Coefficient module (v12.1.0.50374) program asKoc 1, 1.96, 6.55, 39.5, 166, 251,264 and 266 at pH range 0-3.0, 4.0,5.0, 6.0, 7.0, 8.0, 9.0 and 10.0 to 14.0 (log Koc value ranges from 0.3 ± 1.0, 0.8 ± 1.0, 1.6 ± 1.0, 2.2 ± 1.0, and 2.4 ± 1.0) respectively.This Koc value indicates that the substance4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride
has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
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 substance4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride was estimated to be 1020 L/kg .(log Koc =3.00860017).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloridehas a moderate sorption to soil and
On the basis of above results for target chemical 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7) (from EPI suite, CompTox Chemistry Dashboard) Koc value indicates that the substance 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride
has a low sorption to soil and sediment and therefore have moderate low to migration potential to ground water.
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