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BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical (4-(4-aminophenyl) (4-iminocyclohexa-2,5- dienylidene)methyl)-2-methylaniline hydrochloride (632 -99 -5). The bioconcentration factor (BCF) of (4-(4-aminophenyl)(4-iminocyclohexa -2,5-dienylidene)methyl) -2-methylaniline hydrochloride was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which not exceed the bio concentration threshold of 2000, indicating that the chemical (4-(4-aminophenyl)(4-iminocyclohexa-2,5- dienylidene)methyl)-2-methylaniline hydrochloride is expected to non bioaccumulate in the food chain.

Additional information

Various predicted data for the target compound (4-(4-aminophenyl)(4-imino -cyclohexa-2,5-dienylidene) methyl)-2-methylaniline hydrochloride (CAS No. 632-99-5) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical (4-(4-aminophenyl) (4-iminocyclohexa-2,5- dienylidene)methyl)-2-methylaniline hydrochloride (632 -99 -5). The bioconcentration factor (BCF) of (4-(4-aminophenyl)(4-iminocyclohexa -2,5-dienylidene)methyl) -2-methylaniline hydrochloride was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which not exceed the bio concentration threshold of 2000, indicating that the chemical (4-(4-aminophenyl)(4-iminocyclohexa-2,5- dienylidene)methyl)-2-methylaniline hydrochloride is expected to non bioaccumulate in the food chain.

 

In a second predicted report, Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the pH scale 6, 7, 8 of the test substance (4-(4-aminophenyl)(4-iminocyclohexa- 2,5-dienylidene) methyl) -2-methylaniline hydrochloride (632 -99 -5) estimated to be 1, 1.52, 2.52 respectively. This value indicates that the test substance (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene) methyl) -2-methylaniline hydrochloride was non-accumulative in aquatic organisms.

 

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 (4-(4-aminophenyl) (4-iminocyclohexa-2,5- dienylidene) methyl)-2-methylaniline hydrochloride was estimated to be 21.8 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance (4-(4-aminophenyl)(4-iminocyclohexa-2,5- dienylidene) methyl)-2-methylaniline hydrochloride is non- bioaccumulative in nature.

 

Similarly in a supporting weight of evidence study from authoritative database J-CHECK, 2017 for the read across chemical 4-[4-(dimethylamino) benzene- carboximidoyl]-N,N- dimethylaniline hydrochloride, Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of substance 4-[4-(dimethylamino)benzenecarboximidoyl]-N,N- dimethylaniline hydrochloride (CAS no 2465-27-2) on test organism Cyprinus carpio. Recovery ratio : Test water : 1st concentration area : 90.2 % , 2nd concentration area : 90.0% Fish : 54.0%, ­ Limit of detection :  Fish : 0.012 microg/g And Nominal concentrations used in the study as - 1st Concentration area: 0.1 mg/L, 2nd Concentration area : 0.01 mg/L and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) 5 .3 ppm(w/v). Thus according to static Fish Test the BCF value for test substance4-[4-(dimethylamino) benzene-carboximidoyl] -N,N-dimethylaniline hydrochloride was observed to be 3.8-11 L/kg at dose concentration 0.1 ppm(w/v) and 6.1-16 L/kg at dose concentration 0.01 ppm(w/v) on test organism Cyprinus carpio during 6 weeks period. These BCF values indicate that the substance 4-[4 -(dimethylamino) benzenecarboximidoyl]-N,N-dimethylaniline hydrochloride is not bioaccumulative in fish and food chain.

 

For the read across chemical (569-64-2) HSDB, 2017, The BCF value of chemical 4-[(4-dimethyl-aminophenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]- dimethylazanium chloride (CAS no. 569-64-2) was estimated is 3 dimensionless by using log Kow of 0.62 and regression derived equation and it is far less than 2000 so it is concluded that this chemical is non bioaccumulative.

 

On the basis of above results for target chemical (4-(4-aminophenyl)(4-imino -cyclohexa-2,5-dienylidene) methyl)-2-methylaniline hydrochloride (from EPI suite, ACD labs and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database J-CHECK and HSDB, 2017), it can be concluded that the BCF value of test substance (4-(4-aminophenyl)(4-imino -cyclohexa-2,5-dienylidene) methyl)-2-methylaniline hydrochloride ranges from 0.62-21.8 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (4-(4-aminophenyl)(4-imino -cyclohexa-2,5-dienylidene) methyl)-2-methylaniline hydrochloride is not expected to bioaccumulate in the food chain.