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EC number: 280-898-0 | CAS number: 83803-79-6
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic / sediment
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical N-(4 -((4 -(dimethylamino)phenyl) (4 -(phenylamino)naphthalen-1 -yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate (CAS No. 83803 -79 -6). The bioconcentration factor (BCF) of N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen-1 -yl) methylene)cyclohexa-2,5 -dienylidene)-N-methylmethanaminium acetate is not expected to bioaccumulate in the food chain.
Additional information
Bioaccumulation: aquatic / sediment
Various predicted data for the target compound N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate (CAS No. 83803-79-6) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical N-(4 -((4 -(dimethylamino)phenyl) (4 -(phenylamino)naphthalen-1 -yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate (CAS No. 83803 -79 -6). The bioconcentration factor (BCF) of N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).
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 -(phenylamino)naphthalen-1 -yl)methylene)cyclohexa-2,5 -dienylidene)-N-methylmethanaminium acetate was estimated to be 601 dimensionless . The predicted BCF result based on the 5 OECD principles.
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 bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical (4 -(4,4'-Bis(dimethylamino)benzhydrylidene)cyclohexa-2,5 -dien-1 -ylidene)dimethylammonium, chloride. The bioaccumulation factor (BCF) value was calculated using a log Kow of 0.51 and a regression-derived equation. The estimated BCF (bioaccumulation factor) valueof(4-(4,4'-Bis(dimethylamino)benzhydrylidene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium, chloride was determined to be 3 dimensionless.
For the read across chemical 4-[(4-dimethylaminophenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (CAS no. 569-64-2),bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 4 -[(4 -dimethylaminophenyl)-phenylmethylidene] cyclohexa-2,5 -dien-1 -ylidene]-dimethylazanium chloride (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a log Kow of 0.62 and a regression-derived equation. The estimated BCF (bioaccumulation factor) valueof 4-[(4-dimethylaminophenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride was determined to be 3 dimensionless.
On the basis of above results for target chemicalN-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate(from EPI suiteand CompTox Chemistry Dashboard, 2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substanceN-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetateranges from 3.162 –601which does not exceed the bioconcentration threshold of 2000, indicating that the chemicalN-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetateis not expected to bioaccumulate in the food chain.
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