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EC number: 208-336-1 | CAS number: 522-75-8
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 --------------------------------
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
Ketone (aromatic connection) -0.585
Estimated Log BCF = 1.412 (BCF = 25.83 L/kg wet-wt)
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.
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.
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