Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

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.
Reference:
Composition 0
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (IUPAC Name): 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid
- Common name: Nicotine sulphate
- Molecular formula: C20H30N4O4S
- Molecular weight: 422.54 g/mol
- Smiles notation: CN1CCCC1C2=CN=CC=C2.CN1CCCC1C2=CN=CC=C2.OS(=O)(=O)O
- InChI: InChI=1S/2C10H14N2.H2O4S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2*2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)/t2*10-;/m00./s1
- 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 : CN1C(c2cccn(H)(OS(=O)(=O)On3(H)cc(C4CCCN4C)ccc3)c2)CCC1

CHEM : NICOTINE SULFATE

MOL FOR: C20 H30 N4 O4 S1

MOL WT : 422.55

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0162 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.00 (BAF = 0.997 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.40

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

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

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid 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 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid (CAS No. 65 -30 -5). The bioconcentration factor (BCF) of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid 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 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model of Estimation Programs Interface (2018) was used to predict the bioconcentration factor (BCF) of test chemical 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid (CAS No. 65 -30 -5). The bioconcentration factor (BCF) of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid 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 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid 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

Predicted data for the target compound 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid (CAS no. 65-30-5) and various supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Programof Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid (CAS No. 65 -30 -5). The bioconcentration factor (BCF) of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In a supporting weight of evidence study from authoritative database (2017) for the test item,bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a logKow of 1.17 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical in fish was determined to be 3 dimensionless.

 

For the test chemical,the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (authoritative database, 2017). The bioaccumulation factor (BCF) value was calculated using a logKow of 0.97 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 3 dimensionless.

 

On the basis of above results for target chemical 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid (from modelling databases,2017), it can be concluded that the BCF value of test substance 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid was estimated to be 3.162 L/kg,which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid is not expected to bioaccumulate in the food chain.