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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
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:
44.63 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(c(c(C(=O)c1cccc2)ccc3C)c3)c12

CHEM : 9,10-Anthracenedione, 2-methyl-

MOL FOR: C15 H10 O2

MOL WT : 222.25

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

Summary Results:

Log BCF (regression-based estimate): 1.65 (BCF = 44.6 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.338 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.09 (BAF = 122 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.89

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

Ketone (aromatic connection) -0.585

Estimated Log BCF = 1.650 (BCF = 44.63 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The estimated bioconcentration factor (BCF) of test chemical was estimated to be 44.63 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 (2018) prediction program was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 44.63 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 (2018) prediction program was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 44.63 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):
44.63 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 theBCFBAF Program (v3.01) of Estimation Programs Interface (2018), the bioconcentration factor (BCF) of test chemical was estimated. The estimated bioconcentration factor (BCF) of test chemical was estimated to be 44.63 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) over the entire pH scale (pH 0 - 14) of the test chemical was estimated to be 492 (log BCF = 2.7 ± 1.0).

 

Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical (ChemSpider, 2017). The estimated bioconcentration factor (BCF) of test chemical was estimated to be 433.29 at pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) in which the bioconcentration factor (BCF) of test chemical was predicted. The estimated bioconcentration factor (BCF) of test chemical was estimated to be 467 (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 5.05 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

On the basis of above results for test chemical(from modelling databases,2017), it can be concluded that the BCF value of test chemicalranges from 5.05 – 492 which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.