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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:
BCFBAF Program (v3.00)
GLP compliance:
not specified
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: estimated
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg. C
Key result
Temp.:
25 °C
Type:
BCF
Value:
158.7 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=CC1=C(CCCC1(C)C)C)C

CHEM : Ionone

MOL FOR: C13 H20 O1

MOL WT : 192.30

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

Summary Results:

Log BCF (regression-based estimate): 2.20 (BCF = 159 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.38 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.51 (BAF = 323 L/kg wet-wt)

Log Kow (experimental): 3.84

Log Kow used by BCF estimates: 3.84

9

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 = 2.201 (BCF = 158.7 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Test chemical is 158.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical is not expected to bio accumulate in the aquatic environment.
Executive summary:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Test chemical is 158.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical is not expected to bio accumulate in the aquatic environment.

Description of key information

The BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Test chemical is 158.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):
158.7 L/kg ww

Additional information

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

 

The BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Test chemical is 158.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical is not expected to bio accumulate in the aquatic environment.

 

The above result is supported by the 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 3.85 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was determined to be 161 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is considered to be non-accumulative in aquatic organisms.

 

The overall result is further supported by the predicted data estimated for test chemical using BCFBAF Program (v3.00) model of EPI suite (2017). According to the predicted model, the estimated bio concentration factor (BCF) for test chemical is 161.1 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical is non bioaccumulative in food chain.

 

On the basis of above results for target chemical (from modelling databases,2017), it can be concluded that the test chemical is not expected to bioaccumulate in the food chain.