Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

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:
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:
1 887 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(OCCC(CCC=C(C)C)C)C(C)C

CHEM : Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester

MOL FOR: C14 H26 O2

MOL WT : 226.36

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

Summary Results:

Log BCF (regression-based estimate): 3.28 (BCF = 1.89e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.694 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.44 (BAF = 277 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.47

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 = 3.276 (BCF = 1887 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The estimated bioconcentration factor (BCF) of test chemical was estimated to be 1887 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 1887 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 1887 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration 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):
1 887 L/kg ww

Additional information

Various predicted data for the target compound were reviewed for the bioaccumulation end point which are summarized as below:

 

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 1887 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

 

Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical. The estimated bioconcentration factor (BCF) of test chemical was estimated to be 1974.74 at pH 5.5 and 7.4, respectively.

 

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 substance was estimated to be 69.7 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance is non-bioaccumulative in nature.

 

In a supporting study, the bioaccumulation study was conducted in fish for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.25 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was determined to be 14 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical can be considered to be non-accumulative in aquatic organisms.

 

The overall results were supported by the bioaccumulation study conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 4.39 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was determined to be 1300 dimensionless.

 

On the basis of above results for test chemical, it can be concluded that the BCF value of test substance ranges from 69.7 –1974.74 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.