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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:
data is from computational model developed by USEPA.
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
BCFBAF Program (v3.00)
GLP compliance:
no
Specific details on test material used for the study:
- Name of test material: 4-chloro-1-methylpiperidinium chloride
- IUPAC name: 4-chloro-1-methylpiperidin-1-ium chloride
- Molecular formula: C6H13Cl2N
- Molecular weight: 170.0817 g/mole
- Smiles : CN1CCC(CC1)Cl.Cl
- Inchl: 1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H
- Substance type: Organic
- Physical state: Solid crystal powder (White - Slightly pale yellow)
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: estimated
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg. C
Key result
Temp.:
25 °C
Type:
BCF
Value:
5.123 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)CCC(CL)CC1

CHEM :

MOL FOR: C6 H12 CL1 N1

MOL WT : 133.62

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

Summary Results:

Log BCF (regression-based estimate): 0.71 (BCF = 5.12 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0671 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.55 (BAF = 3.58 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.58

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 = 0.709 (BCF = 5.123 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-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) is 5.123 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4-chloro-1-methylpiperidinium chloride is not expected to bio accumulate in the aquatic environment.
Executive summary:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) is 5.123 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4-chloro-1-methylpiperidinium 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-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) is 5.123 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4-chloro-1-methylpiperidinium chloride is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):
5.123 L/kg ww

Additional information

Various predicted data for the target compound 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) and supporting weight of evidence study of its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done from BCFBAF Program (v3.00) model of EPI suite( Estimation Program Interface, 2017) the estimated bio concentration factor (BCF) for 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) is 5.123 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

Another predicted study was conducted using Bio-concentration Factor (v12.1.0.50374) module of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).Bio-concentration Factor of the chemical 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) estimated was in range 1.0-5.14 dimensionless at pH 1-14.

Last prediction 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 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) was estimated to be 12.2 dimensionless it is based on the 5 OECD principles.

In a supporting weight of evidence study from authoritative database (J Check) for read across chemical Chlorocyclohexane (CAS no 542-18-7) BCF value was obtained by conducting Bioaccumulation test for 8 weeks of read across substance chlorocyclohexane on test organism Cyprinus carpio. The vehicle used in this study was HCO-40, Concentration of vehicle: 1st Concentration area: 600 ppb(w/v), 2nd Concentration area: 60 ppb(w/v). And Nominal concentrations used in the study as - 1st Concentration area: 0.2 mg/L, 2nd Concentration area: 0.02 mg/L and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) 23.5 ppm(v/v). Thus according to static Fish Test the BCF value for chlorocyclohexane was observed to be 75-240 L/kg at dose concentration 0.2 mg/L and 140-297 L/kg at dose concentration 0.02 mg/L on test organism Cyprinus carpio during 8 weeks period. These BCF values indicate that the read across substance chlorocyclohexane is not bioaccumulative in fish and food chain.

On the basis of above results for target chemical 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) (from EPI suite, ACD labs, and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From J Check) it can be concluded that the BCF value of test substance 4-chloro-1-methylpiperidinium chloride ranges from 1 to 12.2 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-chloro-1-methylpiperidinium chloride is expected to be non-bioaccumulative in the food chain.