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EC number: 206-137-4 | CAS number: 303-26-4
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- 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 the test material: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
- Common Name: Norchlorcyclizine
- IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
- Molecular weight: 286.804 g/mol
- Molecular formula: C17H19ClN2
- Substance type: Organic
- SMILES Notation: c1([C@@H](c2ccccc2)N2CCNCC2)ccc(Cl)cc1
- InChI: 1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
- Physical State: Solid (white to pale yellow) - Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: estimation
- 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:
- 98.88 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non-bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS No. 303-26-4) is 98.88 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine is non bioaccumulative in food chain.
- Executive summary:
Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS No. 303-26-4) is 98.88 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine is non bioaccumulative in food chain.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : N1CCN(Cc2ccc(c3ccc(CL)cc3)cc2)CC1
CHEM : Norchlorcyclizine
MOL FOR: C17 H19 CL1 N2
MOL WT : 286.81
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.00 (BCF = 98.9 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.89 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.44 (BAF = 276 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
No Applicable Correction Factors
Estimated Log BCF = 1.995 (BCF = 98.88 L/kg wet-wt)
Description of key information
Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS No. 303-26-4) is 98.88 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine is non bioaccumulative in food chain.
Key value for chemical safety assessment
- BCF (aquatic species):
- 98.88 dimensionless
Additional information
Various predicted data for the target compound1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS No. 303-26-4)and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:
First weight of evidence study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface suite (2017) the estimated bio concentration factor (BCF) for 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS No. 303-26-4) is 98.88 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000.
Next predicted data study was done by using Bio-concentration Factor (v12.1.0.50374) module of(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module in this study theBio-concentration Factor at pH 7 of the chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS no.303 -26 -4) estimated to be 2.88 dimensionless.
Another predicted data study was done by using Scifinder database of(American Chemical Society (ACS), 2017) in this studythe Bioconcentration factor (BCF) of test substance 1-[(4-chlorophenyl)(phenyl)methyl]piperazine at pH 1 -7 range and temperature 25 °C was estimated to be 1 dimensionless and at pH 8, 9 and 10 BCF values was estimate to be 7.18, 49.7 and 125 dimensionless respectively.
Next weight of evidence study was done by Using Chemspider-ACD/Phychem suite prediction model of Royal Society of Chemistry (2017) in this studythe Bioconcentration factor (BCF) for test chemical1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS No: 303-26-4) was predicted in aquatic organisms by at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance1-[(4-chlorophenyl)(phenyl)methyl]piperazine at pH 5.5 was estimated to be 1 dimensionless and pH 7.4 was estimated to be 15.06 dimensionless.
Another weight of evidence study was done 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-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS no.303 -26 -4) was estimated to be 60.8 dimensionless. The predicted BCF result was based on the 5 OECD principles.
In a supporting weight of evidence study the Bioaccumulation study was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of red across Piperazine (CAS no.110-85-0) from authoritative database (J check, 2017).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. Read across chemical nominal conc. used for the study were 1mg/l and 0.1 mg/l, respectively. Range finding study involve the TLm (48 hr) ≥ 1000 mg/l (w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance Piperazine on Cyprinus carpio was determined to be ≤ 0.3 – 0.9 L/Kg at a conc. of 1 mg/l and ≤ 3.9 L/Kg at a conc. of 0.1 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the red across chemical Piperazine is not expected to bioaccumulate in the food chain.
Last weight of evidence study was also supporting study done from authoritative database (HSDB, 2017) in this study the BCF value of read across chemical 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid (CAS no. 83881-51-0) estimated was 3 dimensionless by using log Kow of 1.70 and regression derived equation and it is far less than 2000 criteria so it is concluded that test chemical 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid is non bioaccumulative.
On the basis of above results for target chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS No. 303-26-4) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB and J check) it can be concluded that the BCF value of test substance 1-[(4-chlorophenyl)(phenyl)methyl]piperazine ranges from 1-125 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine is expected to be non-bioaccumulative in the food chain
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