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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 model developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF Program (v3.00) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride
- Molecular formula (if other than submission substance): C7H9ClN2O3
- Molecular weight (if other than submission substance): 204.612 g/mol
- Smiles notation (if other than submission substance): N1(C(C(=O)N(CC1)CC)=O)C(=O)Cl
- InChI: 1S/C7H9ClN2O3/c1-2-9-3-4-10(7(8)13)6(12)5(9)11/h2-4H2,1H3
- 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:
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 : N1(C(=O)CL)C(=O)C(=O)N(CC)CC1

CHEM :

MOL FOR: C7 H9 CL1 N2 O3

MOL WT : 204.61

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.00225 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.894 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -1.48

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:
From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride is not expected to bio accumulate in the aquatic environment.
Executive summary:

From BCFBAF (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride is not expected to bio accumulate in the aquatic environment.

Description of key information

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

Three different studies from validated prediction databases for bioaccumulation endpoint of target chemical 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (Cas no. 59703-00-3) are summarized as follows:

 

First study from prediction done using BCFBAF (v3.00) model indicated the estimated bio concentration factor (BCF) for 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride as 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

 

Another prediction database PBT profiler propose the Bioaccumulation factor (BCF) was predicted to be 3.2 L/kg wet-wt at 25 deg.C for test chemical 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride.

 

Above both studies are further supported by another reliable predicted data source i.e Chemspider - ACD/PhysChem Suite and Scifinder database which indicate the Bioconcentration factor (BCF) for target chemical 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride was predicted to be 1 at pH 1-10 and temperature 25 deg.C.

All predicted values for bioaccumulation is in the range of 1 -3.2 (L/kg or dimensionless) which does not exceed the threshold of 2000. Hence, it can be concluded that the target chemical 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (Cas no. 59703-00-3) is non bioaccumulative in aquatic environment.

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