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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:
Data is from EPI Suite
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
KOCWIN Program (v2.00)
GLP compliance:
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):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
14.5 L/kg
Basis:
whole body w.w.
Remarks on result:
other: regression-based estimate

BCFBAF Program (v3.01) Results:

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

SMILES : O(CCc(cccc1)c1)C

CHEM  : Benzene, (2-methoxyethyl)-

MOL FOR: C9 H12 O1

MOL WT : 136.20

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

Summary Results:

Log BCF (regression-based estimate): 1.16 (BCF = 14.5 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.158 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.16 (BAF = 14.5 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.27

         

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 = 1.162 (BCF = 14.52 L/kg wet-wt)

Validity criteria fulfilled:
no
Conclusions:
Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was predicted to be 14.52 L/kg wet-wt at 25°C.
Executive summary:

Based on the predicted data by BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 14.52 L/kg wet-wt at 25°C. Based on the BCF concentration it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Description of key information

Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was predicted to be 14.52 L/kg wet-wt at 25°C.

Key value for chemical safety assessment

BCF (aquatic species):
14.52 L/kg ww

Additional information

Following different studies includes predicted study for the target chemical and experimental study for read-across analogues which is extracted by using mechanistic approach and functionally and structurally similar to the target chemical to observe the bioaccumulation of test chemical in water. The studies are as mentioned below:

Based on the predicted data by BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 14.52 L/kg wet-wt at 25°C. Based on the BCF concentration it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

The second 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 substance was estimated to be 14.5 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000.

In next study, from Scifinder database the Bioconcentration factor (BCF) for target chemical was predicted to be 24.4 dimensionless at pH 1-10 and temperature 25 °C. Based on the BCF concentration it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Another study using Bio-concentration Factor (v12.1.0.50374) moduler , bioconcentration of the chemical was estimated to be 295 dimensionless

at pH ranges from 1-14. This value indicates that the test chemical is non-bioaccumulative in aquatic organisms as this value does not exceed 2000 criteria.

In next study of read across chemical, bioaccumulation test was conducted for 8 weeks for determination the bioconcentration factor (BCF) of chemical on test organism Cyprinus carpio at different nominal concentrations of 0.2 mg/L (w/v) and 0.02 mg/L (w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) at 48h which was determined to be 18 ppm(w/v).Thus The BCF value was observed to be 171-429 L/Kg at concentration of 0.2 mg/L and 187-345 L/Kg at 0.02 mg/L on test organism Cyprinus carpio during 8 weeks period. These BCF values indicate that the test substance is not bioaccumulative in aquatic organisms as these values are far less than 2000 criteria.

The last study is from authoritative database HSDB the BCF value of test chemical which was estimated to be 6 dimesionless by using an estimated log Kow of 1.36 and a regression derived equation. On the basis of this estimated BCF value it can be concluded that test chemical in non bioaccumulative in nature and the potential for bioconcentration in aquatic organisms is low.

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