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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data is from authoritative database.
Qualifier:
according to
Guideline:
other: Refer principle below
Principles of method if other than guideline:
The BCF value of chemical 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride was estimated in fish using log Kow of 0.51 and regression derived equation.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name (IUPAC): 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
- Name of test material (as cited in study report): Gentian Violet
- Molecular formula: C25H30ClN3
- Molecular weight: 407.986 g/mol
- Smiles notation): CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
- InChl : InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
- Substance type: organic
- Physical state: Dark green powder
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: Estimated
Water / sediment media type:
natural water: freshwater
Type:
BCF
Value:
3 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: other details not available
Validity criteria fulfilled:
not specified
Conclusions:
The BCF value of chemical 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride estimated was 3 dimensionless and it is far less than 2000 so it is concluded that this chemical is non bioaccumulative.
Executive summary:

The BCF value of chemical 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS no. 548-62-9) was estimated as 3 dimensionless by using log Kow of 0.51 and regression derived equation and it is far less than 2000. So it is concluded that this chemical is non bioaccumulative.

Description of key information

The BCF value of chemical 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS no. 548-62-9) was estimated is 3 dimensionless by using log Kow of 0.51 and regression derived equation and it is far less than 2000. So it is concluded that this chemical is non bioaccumulative.

Key value for chemical safety assessment

BCF (aquatic species):
3 dimensionless

Additional information

Various predicted data for the target compound 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS no. 548-62-9) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

In the study from HSDB ( Hazardous Substance Data Bank, 2017).The BCF value of chemical 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS no. 548-62-9) was estimated is 3 dimensionless by using log Kow of 0.51 and regression derived equation.

 

In a Prediction done from BCFBAF Program (v3.00) model of EPI suite v.3.01 ( Estimation Program Interface, 2017) the estimated bio concentration factor (BCF) for N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride is 3.162 L/kg wet.

 

Another predicted data from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation is based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the bioaccumulation i.e BCF for test substance N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (CAS no.548-62-9) was estimated to be 39.5 dimensionless the predicted BCF result based on the 5 OECD principles.

 

In the supporting weight of evidence study from authoritative database ( J check, 2017). Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across 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 read across substance 4-[4-(dimethylamino)benzenecarboximidoyl]-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 read across substance4-[4 -(dimethylamino)benzenecarboximidoyl]-N,N-dimethylaniline hydrochloride is not bioaccumulative in fish and food chain.

 

In another supporting weight of evidence study from authoritative database HSDB ( Hazardous Substance Data Bank, 2017) The BCF value of read across chemical 4-[(4-dimethylaminophenyl)-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 read across chemical is non bioaccumulative.

 

On the basis of above results for target chemical 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS no. 548-62-9) (from HSDB, EPI suite and CompTox Chemistry Dashboard, 2017) and for its read across substance from authoritative databases (HSDB and J Check) it can be concluded that the BCF value of test substance 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride ranges from 3 to 39.5 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride is not expected to bioaccumulate in the food chain.