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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:
other: Modeling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.01) model
GLP compliance:
no
Radiolabelling:
no
Vehicle:
no
Test organisms (species):
other: fish
Route of exposure:
aqueous
Test type:
static
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg.C
Reference substance (positive control):
no
Key result
Temp.:
25 °C
Type:
BCF
Value:
43.82 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : BrCCCCBr

CHEM : Butane, 1,4-dibromo-

MOL FOR: C4 H8 Br2

MOL WT : 215.92

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

Summary Results:

Log BCF (regression-based estimate): 1.64 (BCF = 43.8 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.297 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.75 (BAF = 55.8 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.99

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 = 1.642 (BCF = 43.82 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of test chemical was estimated to be 43.82 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 (v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of 1,4-Dibromobutane  was estimated to be 43.82 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.

Description of key information

The bioconcentration factor (BCF) of test chemical was estimated to be 43.82 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):
43.82 L/kg ww

Additional information

Various predicted data for the target compound and supporting weight of evidence study for its structurally similar read across substance were reviewed for the bioaccumulation end point which is summarized as below:

 

In a prediction done using the BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2018), the bioconcentration factor (BCF) of test chemical was estimated to be 43.82 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 bio-accumulate in the food chain.

 

Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database. The bioconcentration factor of test substance was estimated to be 71.46 at both pH 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

 

Another prediction was done using SciFinder database (American Chemical Society (ACS), 2019). The bioconcentration factor (BCF) of test chemical was estimated to be 103 at pH range 1-10, respectively (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.

 

Prediction 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) was done. The bioaccumulation i.e BCF for test substance was estimated to be 140 dimensionless. The predicted BCF result was based on the 5 OECD principles. Thus based on the result it is concluded that the test substance is non-bioaccumulative in nature.

 

Study was conducted to understand the potential of test chemical to get  bioaccumulate in fresh water fish cyprinus caprio by following “the Notice on the Test Method Concerning New Chemical Substances" guidelines.  The study was conducted for the period of 6 weeks in flow through system.  Fishes was exposed to concentrations of 0.5mg/l and 0.05mg/l. After the exposure duration of 42days, bioconcentration factor (BCF) was determined to be in range of ≥2.5 - ≤7 L/kg at concentration of 0.5 mg/L and ≥0.4 - ≤3.9 L/Kg at concentration of 0.05mg/L. Based on the overall values obtained, the test chemical is not expected to get bioaccumulate in the aquatic animals