α,α-bis[4-(dimethylamino)phenyl]-4-(phenylamino)naphthalene-1-methanol

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

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:

10 500 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : N(c(ccc(c1)C(O)(c(ccc(N(C)C)c2)c2)c(c(c(c(Nc(cccc3)c3)c4)ccc5)c5)c4)c

1)(C)C

CHEM : 1-Naphthalenemethanol, ,-bis[4-(dimethylamino)phenyl]-4-(phenylamino)

-

MOL FOR: C33 H33 N3 O1

MOL WT : 487.65

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

Summary Results:

Log BCF (regression-based estimate): 4.02 (BCF = 1.05e+004 L/kg wet-wt)

Biotransformation Half-Life (days) : 5.09 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 3.83 (BAF = 6.74e+003 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 7.21

Equation Used to Make BCF estimate:

Log BCF = -0.49 log Kow + 7.554 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 4.021 (BCF = 1.05e+004 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of test chemical was estimated to be 10500 L/kg whole body w.w (at 25 deg C) which does exceeds the bio concentration threshold of 5000, indicating that the test chemical is expected to be very bioaccumulate in the food chain.

Executive summary:

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 10500 L/kg whole body w.w (at 25 deg C) which does exceeds the bio concentration threshold of 5000, indicating that the test chemical is expected to be very bioaccumulate in the food chain.

Description of key information

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 10500 L/kg whole body w.w (at 25 deg C) which does exceeds the bio concentration threshold of 5000, indicating that the test chemical is expected to be very bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

10 500 L/kg ww

Additional information

Various predicted data of the test chemical were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 10500 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using the SciFinder database (American Chemical Society (ACS), 2017), the bioconcentration factor (BCF) of test chemical was estimated to be 62.2, 92.2, 178, 3470, 60900, 219000, 282000, 290000 and 291000 at pH range 1, 2, 3, 4, 5, 6, 7, 8 and 9-10, respectively (at 25 deg C).

 

On the basis of above results for test chemical(from modelling databases,2017), it can be concluded that the BCF value of test chemical was evaluated to be ranges from 10500 to 291000, respectively,which exceeds the bioconcentration threshold of 5000, indicating that the test chemical is expected to be very bioaccumulate in the food chain.