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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:
other: Modelling database
Principles of method if other than guideline:
Prediction done 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): Tetrabutylammonium hydrogen sulphate
- Molecular formula (if other than submission substance): C16H36N.HO4S
- Molecular weight (if other than submission substance): 339.537 g/mol
- Smiles notation (if other than submission substance): C([N+](CCCC)(CCCC)CCCC)CCC.S([O-])(=O)(=O)O
- InChI: 1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
- 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
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
70.79 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : CCCCN(OS(=O)(=O)O)(CCCC)(CCCC)CCCC

CHEM : 1-Butanaminium, N,N,N-tributyl-, sulfate (1:1)

MOL FOR: C16 H37 N1 O4 S1

MOL WT : 339.54

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

Summary Results:

Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.197 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.24 (BAF = 1.75 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.96

Equation Used to Make BCF estimate:

Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)

Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)

Conclusions:
The estimated bio concentration factor (BCF) for tetrabutylammonium hydrogen sulphate is 70.79 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that tetrabutylammonium hydrogen sulphate is not expected to bioaccumulate in the food chain.
Executive summary:

The estimated bio concentration factor (BCF) for tetrabutylammonium hydrogen sulphate is 70.79 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that tetrabutylammonium hydrogen sulphate is not expected to bioaccumulate in the food chain.

Description of key information

The estimated bio concentration factor (BCF) for tetrabutylammonium hydrogen sulphate is 70.79 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that tetrabutylammonium hydrogen sulphate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
70.79 L/kg ww

Additional information

For bioaccumulation in aquatic environment, 3 studies for the test chemical Tetrabutylammonium hydrogen sulphate (Cas no. 32503-27-8) were reviewed as follows:

From the EPI suite Program (2017); using BCFBAF (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 70.79 L/kg wet-wt at 25 deg.C for target tetrabutylammonium hydrogen sulphate which does not exceed the bio concentration threshold of 2000. Thus it is concluded that tetrabutylammonium hydrogen sulphate is not expected to bioaccumulate in the food chain.

Another prediction database PBT profiler; 2017 indicated the Bioaccumulation factor (BCF) was predicted to be 71 L/kg wet-wt at 25 deg.C for target chemical tetrabutylammonium hydrogen sulphate.

 

In addition, a study from Japan chemicals collborative knowledge database (J-check); 2017 for the read across chemical Tetra-n-propylammonium bromide (Cas no. 1941-30-6) indicate that according to guideline OECD Guideline 305 C (Bioaccumulation: Test for the Degree of Bioconcentration in Fish), the BCF value for Tetra-n-propylammonium bromide (Cas no. 1941-30-6) was determined to be <= 0.3 L/kg at dose concentration 2 mg/L and <= 2.8 L/kg at dose concentration 0.2 mg/L on test organism Cyprinus carpio during 6 weeks period. Thus based on the BCF value it is concluded that the test substance Tetra-n-propylammonium bromide is non bioaccumulative in nature.

 

Experimental study data of read across chemical supports the predicted result of the target chemical which indicate the Bioaccumulation value (BCF) is in the range <= 0.3 -71 for target chemical Tetrabutylammonium hydrogen sulphate.Thus based on available BCF range, we can conclude that the test substance Tetrabutylammonium hydrogen sulphate (Cas no. 32503-27-8) is non bioaccumulative in aquatic environment.