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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
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:
70.79 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : CCCCCCCCCCCCCCCCN(CL)(C)(C)Cc1ccccc1

CHEM : Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride

MOL FOR: C25 H46 CL1 N1

MOL WT : 396.11

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

Summary Results:

Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.12 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.64 (BAF = 441 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.89

Equation Used to Make BCF estimate:

Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)

Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of test chemical was estimated to be 70.79 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to 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 70.79 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to 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 (2018). The bioconcentration factor (BCF) of test chemical was estimated to be 70.79 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
70.79 L/kg ww

Additional information

Predicted data and various experimental studies 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 70.79 L/kg whole body w.w (at 25 deg C).

 

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 chemical was estimated to be 236 dimensionless. The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative databases (2017) for the test item,the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a logKow of 3.23 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 71 dimensionless.

 

For the test chemical,the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a logKow of 3.23 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 71 dimensionless.

 

On the basis of above results for test chemical, it can be concluded that the BCF value of test chemical ranges from 70.79 –236, respectively,which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.