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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.
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
Specific details on test material used for the study:
- Name of test material (as cited in study report): 1,3-thiazolidine-2,4-dione
- Molecular formula: C3H3NO2S
- Molecular weight: 117.1277 g/mol
- Substance type: organic
- Physical state: Solid
- Smiles notation: C1C(=O)NC(=O)S1
- InChl: 1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
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
Temp.:
25 °C
Type:
BCF
Value:
3.162 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(NC(=O)C1)S1

CHEM : 2,4-Thiazolidinedione

MOL FOR: C3 H3 N1 O2 S1

MOL WT : 117.12

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

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0147 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.913 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -0.29

Equation Used to Make BCF estimate:

Log BCF = 0.50

Correction(s): Value

Correction Factors Not Used for Log Kow < 1

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The estimated bioconcentration factor (BCF) of 1,3-thiazolidine-2,4-dione was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical 1,3-thiazolidine-2,4-dione (CAS No. 2295 -31 -0). The bioconcentration factor (BCF) of 1,3-thiazolidine-2,4-dione was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1,3-thiazolidine-2,4-dione

is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical 1,3-thiazolidine-2,4-dione (CAS No. 2295 -31 -0). The bioconcentration factor (BCF) of 1,3-thiazolidine-2,4-dione was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1,3-thiazolidine-2,4-dione

is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

Various predicted data for the target compound1,3-thiazolidine-2,4-dione(CAS No. 2295-31-0) and the experimental study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017), the bioconcentration factor (BCF) of test chemical 1,3-thiazolidine-2,4-dione (CAS No. 2295 -31 -0) was estimated. The bioconcentration factor (BCF) of 1,3-thiazolidine-2,4-dione was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), the BCF over the entire pH scale (pH 0 - 14) of the test substance 1,3-thiazolidine-2,4-dione (CAS no. 2295 -31 -0) was estimated to be 1.

 

Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical 1,3-thiazolidine-2,4-dione (CAS no. 2295 -31 -0)(ChemSpider, 2017).The estimated bioconcentration factor (BCF) of 1,3-thiazolidine-2,4-dione was estimated to be 1.00 at pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) in which the bioconcentration factor (BCF) of test chemical 1,3 -thiazolidine-2,4 -dione (CAS No. 295 -31 -0) was predicted. The estimated bioconcentration factor (BCF) of 1,3-thiazolidine-2,4-dione was estimated to be 1 (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 substance 1,3-thiazolidine-2,4-dione was estimated to be 1.47 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 1,3-thiazolidine-2,4-dione is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 1,2-dihydropyridazine-3,6-dione (CAS no. 123-33-1), bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical 1,2-dihydropyridazine-3,6-dioneon test organism Cyprinus carpio. Recovery ratio : Fish : 97.6 %, ­ Limit of quantitation : Test water : 1st concentration area : 0.040 mg/L, 2nd concentration area : 0.0040 mg/L, Fish : 0.40 microg/g. And nominal concentrations used in the study as - 1st Concentration area: 2 mg/L, 2nd Concentration area : 0.2 mg/L and Range finding study was carried out on Rice fish (Oryzias latipes) and the 48 hr LC 50 was 1000mg/L. Thus according to this Test the BCF value for read across substance1,2-dihydropyridazine-3,6-dione obtained was ≤0.2 L/kg at dose concentration 2 mg/L) and ≤ 2 L/kg at dose concentration 0.2 mg/L) on test organism Cyprinus carpio during 6 weeks period. These BCF values are far less than 2000 and indicate that the substance1,2-dihydropyridazine-3,6-dione is not bioaccumulative in fish and food chain.

 

On the basis of above results for target chemical1,3-thiazolidine-2,4-dione(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database J-CHECK, 2017), it can be concluded that the BCF value of test substance1,3-thiazolidine-2,4-dione ranges from 1 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1-(3-aminophenyl)urea is not expected to bioaccumulate in the food chain.