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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:
Estimated data generated using the EPI Suite program developed by the USEPA.
Reference:
Composition 0
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3(2H)-one
- Molecular formula: C16H8O2S2
- Molecular weight: 296.369 g/mol
- Smiles : O=C1c2c(S\C1=C1/Sc3c(cccc3)C1=O)cccc2
- InChI : 1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H/b16-15-
- Substance Type: Organic
- Physical State: Solid
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:
25.83 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(S1)ccc2)c2)C1=C(Sc(c3ccc4)c4)C3(=O)

CHEM : Benzo b thiophen-3(2H)-one, 2-(3-oxobenzo b thien-2(3H)-ylidene)-

MOL FOR: C16 H8 O2 S2

MOL WT : 296.36

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

Summary Results:

Log BCF (regression-based estimate): 1.41 (BCF = 25.8 L/kg wet-wt)

Biotransformation Half-Life (days) : 5 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.49 (BAF = 309 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.53

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 = 1.412 (BCF = 25.83 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of test chemical was estimated to be 25.83 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 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 25.83 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 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 25.83 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):
25.83 L/kg ww

Additional information

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

 

In a prediction done using the BCFBAF Program 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 25.83 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)), Bio-concentration Factor of the test chemical was estimated to be 14.5 dimensionless at pH range 1-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database (modelling database, 2017). The bioconcentration factor of test chemical was estimated to be 382.19 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 150 at pH range 1-10 respectively (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 20 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (2018) for the test item,bioaccumulation experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of test chemical. The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical was prepared in HCO-20. Test chemical nominal conc. used for the study was 0.4 mg/l and 0.04 mg/l, respectively. Analytical method involve the recovery ratio: Test water:1st concentration area : 95.6 %, 2nd concentration area : 98.8 %, Fish : 73.2 %, - Limit of detection : Fish : 0.091 ppm. Range finding study involve the TLm(48h) ≥ 100 ppm (w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of test chemical on Cyprinus carpio was determined to be in the range of 0.26-4.5 L/Kg at a conc. of 0.4 mg/l and ≤ 2.5 L/Kg at a conc. of 0.04 mg/l, respectively.

 

For the test chemical, bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (authoritative database HSDB and PubChem, 2017). The bioaccumulation factor (BCF) value was calculated using a logKow of 2.84 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 85 dimensionless.

 

On the basis of above results for test chemical, it can be concluded that the BCF value of test chemical was evaluated to beupto382.19,which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.