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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 program developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.00) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine
- Molecular formula :C13H18Cl2N2
- Molecular weight :273.205 g/mol
- Smiles notation : N1(c2cc(Cl)ccc2)CCN(CC1)CCCCl
- InChl : 1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2
- 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:
116.4 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : N1(CCCCL)CCN(c2cc(CL)ccc2)CC1

CHEM :

MOL FOR: C13 H18 CL2 N2

MOL WT : 273.21

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

Summary Results:

Log BCF (regression-based estimate): 2.07 (BCF = 116 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.141 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.72 (BAF = 52.9 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.64

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 = 2.066 (BCF = 116.4 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is 116.4 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is not expected to bioaccumulate in the food chain.
Executive summary:

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is 116.4 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is not expected to bioaccumulate in the food chain.

Description of key information

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is 116.4 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
116.4 L/kg ww

Additional information

Five different predicted results from validated models for bioaccumulation (BCF) endpoint of target chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (Cas no. 39577-43-0) were summarized as follows:

 

First prediction done using BCFBAF (v3.00) model indicate the estimated bio concentration factor (BCF) for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is 116.4 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is not expected to bio accumulate in the aquatic environment.

From PBT profiler prediction database, the Bioaccumulation factor (BCF) for test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be 120 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000. 

Another validated prediction by ACD (Advanced Chemistry Development)/I-Lab; Algorithm Version: v5.0.0.184 using Bio-concentration Factor (v12.1.0.50374) module; 2017 indicate the bio-concentration Factor over the entire pH scale 1-14 of the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine estimated to be in the range 1 to 412 (dimentionless).This value indicates that the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine found to be non-accumulative in aquatic organisms.

Further, an estimation 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) indicate  the bioaccumulation i.e BCF for test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine to be 100 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-chlorophenyl)-4-(3-chloropropyl)piperazine non-bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Last study from Scifinder database indicate the Bioconcentration factor (BCF) for target chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was predicted to be 1-121 at pH range 1-10 and temperature 25 deg.C.Based on the BCF concentration at all range of pH it is concluded that the test chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Thus based on the above information for bioaccumulation endpoint, it can be concluded that the BCF of the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (Cas no. 39577-43-0) is expected to be in the range 1 - 412. This value indicates that the substance is likely to be non Bioaccumulative in aquatic environment as the BCF does not exceed the threshold of 2000.

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