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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:
Data is from computational model developed by 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:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
flow-through
Water / sediment media type:
natural water: freshwater
Test temperature:
25°C
Reference substance (positive control):
no
Key result
Temp.:
25 °C
Type:
BCF
Value:
205.5 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c1(C(=O)(OCCc2ccccc2))ccccc1

CHEM :

MOL FOR: C15 H14 O2

MOL WT : 226.28

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

Summary Results:

Log BCF (regression-based estimate): 2.31 (BCF = 205 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0664 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.45 (BAF = 28.3 L/kg wet-wt)

Log Kow (experimental): 4.01

Log Kow used by BCF estimates: 4.01

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 = 2.313 (BCF = 205.5 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of test chemical was estimated to be 205.5 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 was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 205.5 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 (v3.01) 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 205.5 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):
205.5 L/kg ww

Additional information

Various predicted data for the test chemical and supporting weight of evidence study for its structurally similar and functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Programof 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 205.5 L/kg whole body w.w (at 25 deg C).

 

Using Bio-concentration Factor (v12.1.0.50374) module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2018)), bio-concentration Factor over the entire pH scale (pH 1 -14) of the test chemical was estimated to be 947.

 

Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database (2018).The bioconcentration factor of test chemical was estimated to be 573.05 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 775 (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 8.23 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database, the bioaccumulation study in aquatic organisms was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a water solubility of 59 mg/l and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 62 dimensionless.

 

For the test chemical, the bioaccumulation study in aquatic organism was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated logKow of 3.06 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 46 dimensionless.

 

On the basis of above results for test chemical, it can be concluded that the BCF value of test chemical was evaluated to be ranges from 3.06 to 947, respectivelywhich does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

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