N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride

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: N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride
- Molecular formula: C37H29N3.ClH
- Molecular weight: 552.118 g/mol
- Smiles notation: C(\c1ccc(Nc2ccccc2)cc1)(c1ccc(Nc2ccccc2)cc1)=C1/C=C\C(=N/c2ccccc2)C=C1.Cl
- InChl: 1S/C37H29N3.ClH/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;/h1-27,38-39H;1H
- 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:

4 839 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c(ccc1Nc(ccc2C(c(ccc3Nc(ccc4)cc4)cc3)=C(C=CC5=N(H)(CL)c(ccc6)cc6)C=C5

)cc2)cc1

CHEM : Benzenamine, N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)-2,5-

cyclohexadien-1-ylidene]methyl]-, monohydrochlorid

MOL FOR: C37 H30 CL1 N3

MOL WT : 552.12

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

Summary Results:

Log BCF (regression-based estimate): 3.68 (BCF = 4.84e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 8.21 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 4.02 (BAF = 1.05e+004 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.09

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 = 3.685 (BCF = 4839 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride was estimated to be 4839 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 2000, indicating that the chemical is expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical N-phenyl-4 -[[4 -(phenylamino) phenyl][4 -(phenylimino)cyclohexa-2,5 -dien-1 -ylidene]methyl]aniline monohydrochloride (CAS No. 2152 -64 -9). The bioconcentration factor (BCF) of N-phenyl-4 -[[4 -(phenylamino) phenyl][4 -(phenylimino)cyclohexa-2,5 -dien-1 -ylidene]methyl]aniline monohydrochloride was estimated to be 4839 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 2000, indicating that the chemical N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydro chloride is expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical N-phenyl-4 -[[4 -(phenylamino) phenyl][4 -(phenylimino)cyclohexa-2,5 -dien-1 -ylidene]methyl]aniline monohydrochloride (CAS No. 2152 -64 -9). The bioconcentration factor (BCF) of N-phenyl-4 -[[4 -(phenylamino) phenyl][4 -(phenylimino)cyclohexa-2,5 -dien-1 -ylidene]methyl]aniline monohydrochloride was estimated to be 4839 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 2000, indicating that the chemical N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydro chloride is expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

4 839 L/kg ww

Additional information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical N-phenyl-4 -[[4 -(phenylamino) phenyl][4 -(phenylimino)cyclohexa-2,5 -dien-1 -ylidene]methyl]aniline monohydrochloride (CAS No. 2152 -64 -9). The bioconcentration factor (BCF) of N-phenyl-4 -[[4 -(phenylamino) phenyl][4 -(phenylimino)cyclohexa-2,5 -dien-1 -ylidene]methyl]aniline monohydrochloride was estimated to be 4839 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 2000, indicating that the chemical N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydro chloride is expected to bioaccumulate in the food chain.