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Bioaccumulation

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.

Additional information

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.