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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:
no
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 °C
Reference substance (positive control):
no
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 : CCCCCCCCCCCC(=O)NCCCN(C)(C)CC(=O)O

CHEM : 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl

derivs., hydroxides, inner salts

MOL FOR: C19 H39 N2 O3

MOL WT : 343.53

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0486 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.09 (BAF = 1.23 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.69

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 °C which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is non bioaccumulative in the nature.
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 °C which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is non bioaccumulative in nature.

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 70.79 L/kg whole body w.w at 25 °C which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is non bioaccumulative in nature.

Key value for chemical safety assessment

BCF (aquatic species):
70.79 L/kg ww

Additional information

Various studies predicted have been conducted for test chemical and experimental study was reviewed for its structurally similar read across chemical to determine the bioaccumulation factor of test chemical and their results are summarized below. 

 

In first study the 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 °C .

 

In another study the Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database. The bioconcentration factor of test chemical was estimated to be 4.18 at both pH 5.5 and 7.4.

 

Next study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a log Kow of 5.82 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 600 dimensionless.

 

Last bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a log Kow of 5.13 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 48 dimensionless.

 

By considering results of all the studies mentioned above the BCF value of test chemical was determined to be in range of 4.18 to 600 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is non bioaccumulative in nature.