Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

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: Modeling database

Principles of method if other than guideline:

Prediction done using BCFBAF (v3.01) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)
- Molecular formula : C33H40N3.1/2C6FeN6.Cu
- Molecular weight : 1296.445 g/mol
- Smiles notation : CCNc1ccc(c2c1cccc2)C(=C3C=CC(=[N+](CC)CC)C=C3)c4ccc(cc4)N(CC)CC.CCNc1ccc(c2c1cccc2)C(=C3C=CC(=[N+](CC)CC)C=C3)c4ccc(cc4)N(CC)CC.C(#N)[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.[Cu+].[Cu+]
- InChl : 1S/2C33H39N3.6CN.2Cu.Fe/c2*1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;6*1-2;;;/h2*11-24H,6-10H2,1-5H3;;;;;;;;;/q;;;;;;;;2*+1;-4/p+2
- Substance type: Organic
- Physical state: Solid

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:

6 309.57 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Bioaccumulative, log BCF = 3.8 L/kg wt.

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-) was estimated to be 6309.57 L/kg whole body w.w (at 25 deg C) which exceed the bio concentration threshold of 5000, indicating that the chemical bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa -2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-) is expected to very bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical bis[[4 -[[4 -(diethylamino)phenyl][4 -(ethylamino)-1 -naphthyl]methylene]cyclohexa-2,5 -dien-1 -ylidene]diethylammonium] dicopper(1 +) hexa(cyano-C)ferrate(4-) (CAS No. 82338 -76 -9). The bioconcentration factor (BCF) of bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-) was estimated to be 6309.57 L/kg whole body w.w (at 25 deg C) which exceed the bio concentration threshold of 5000, indicating that the chemical bis[[4 -[[4 -(diethylamino)phenyl][4 -(ethylamino)-1 -naphthyl]methylene]cyclo hexa-2,5 -dien-1 -ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-) is expected to very bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical bis[[4 -[[4 -(diethylamino)phenyl][4 -(ethylamino)-1 -naphthyl]methylene]cyclohexa-2,5 -dien-1 -ylidene]diethylammonium] dicopper(1 +) hexa(cyano-C)ferrate(4-) (CAS No. 82338 -76 -9). The bioconcentration factor (BCF) of bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-) was estimated to be 6309.57 L/kg whole body w.w (at 25 deg C) which exceed the bio concentration threshold of 5000, indicating that the chemical bis[[4 -[[4 -(diethylamino)phenyl][4 -(ethylamino)-1 -naphthyl]methylene]cyclo hexa-2,5 -dien-1 -ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-) is expected to very bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

6 309.57 L/kg ww

Additional information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical bis[[4 -[[4 -(diethylamino)phenyl][4 -(ethylamino)-1 -naphthyl]methylene]cyclohexa-2,5 -dien-1 -ylidene]diethylammonium] dicopper(1 +) hexa(cyano-C)ferrate(4-) (CAS No. 82338 -76 -9). The bioconcentration factor (BCF) of bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-) was estimated to be 6309.57 L/kg whole body w.w (at 25 deg C) which exceed the bio concentration threshold of 5000, indicating that the chemical bis[[4 -[[4 -(diethylamino)phenyl][4 -(ethylamino)-1 -naphthyl]methylene]cyclo hexa-2,5 -dien-1 -ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-) is expected to very bioaccumulate in the food chain.