[4-[[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Estimated data generated using the EPI Suite program developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using BCFBAF (v3.00) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate
- Molecular formula: C24H28N3C2H3O2
- Molecular weight : 417.5499 g/mol
- Smiles notation : CC(=O)[O-].CNc1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
- InChl : 1S/C24H27N3.C2H4O2/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5;1-2(3)4/h6-17H,1-5H3;1H3,(H,3,4)
- Substance type:Organic
- Physical state:Liquid

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

not specified

Water / sediment media type:

natural water: freshwater

Test temperature:

25 deg.C

Reference substance (positive control):

not specified

Key result

Temp.:

25 °C

Type:

BCF

Value:

29 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : CC(=O)OCNc1ccc(cc1)C(=C2C=CC(=N(H)(C)C)C=C2)c3ccc(cc3)N(C)C

CHEM :

MOL FOR: C26 H31 N3 O2

MOL WT : 417.56

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 1.46 (BCF = 29 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.207 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.52 (BAF = 32.9 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.72

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 1.462 (BCF = 29 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is 29 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is not expected to bioaccumulate in the food chain.

Executive summary:

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa -2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate is 29 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is not expected to bioaccumulate in the food chain.

Description of key information

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is 29 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

29 L/kg ww

Additional information

Two results including different predicted data from validated models for bioaccumulation (BCF) endpoint of target chemical N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (Cas no. 84434-47-9)were summarized as follows:

 

First prediction done using BCFBAF (v3.00) model indicate the estimated bio concentration factor (BCF) for N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is 29 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is not expected to bio accumulate in the aquatic environment.

Above prediction assist by result 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 -(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate was estimated to be 183 dimensionless.The predicted BCF result was based on the 5 OECD principles. Thus based on the BCF value it is concluded that the test substance N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is non-bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Thus based on the above information for bioaccumulation endpoint, it can be concluded that the test substance N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl] methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate (Cas no. 84434-47-9) is expected to be non Bioaccumulative in aquatic environment .