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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
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.00) model
GLP compliance:
no
Radiolabelling:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Test temperature:
25 °C
Reference substance (positive control):
no
Key result
Temp.:
25 °C
Type:
BCF
Value:
105.3 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : n(c(c(c(c1)CL)ccc2CL)c2)c1

CHEM : Quinoline, 4,7-dichloro-

MOL FOR: C9 H5 CL2 N1

MOL WT : 198.05

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

Summary Results:

Log BCF (regression-based estimate): 2.02 (BCF = 105 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.964 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.30 (BAF = 199 L/kg wet-wt)

Log Kow (experimental): 3.57

Log Kow used by BCF estimates: 3.57

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 = 2.022 (BCF = 105.3 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for test chemical was 105.3 L/kg on the basis of whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that test chemical was not expected to bioaccumulate in the food chain.
Executive summary:

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for test chemical was 105.3 L/kg on the basis of whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that test chemical was not expected to bioaccumulate in the food chain.

Description of key information

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for test chemical was 105.3 L/kg on the basis of whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that test chemical was not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
105.3 L/kg ww

Additional information

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

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for test chemical was 105.3 L/kg on the basis of whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that test chemical was not expected to bioaccumulate in the food chain.

Based on available data from authoritative database, the bio concentration factor (BCF) for test chemical was estimated as 224.44 at pH 5.5 and 224.51 at pH 7.4 which does not exceed the bio concentration threshold of 2000. Thus it is concluded that test chemical was not expected to bioaccumulate in the food chain.

Above data further supported by the third weight of evidence study 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 7.05 dimensionless the predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test chemical was non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000.

Thus based on the above information for bioaccumulation endpoint, it can be concluded that the BCF of the test substance was expected to be non Bioaccumulative in aquatic environment as per their BCF values does not exceeds the threshold of 2000.