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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:
Prediction done using BCFBAF (v3.01) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name (IUPAC): N,N,N-triethylethanaminium chloride
- Molecular formula: C8H20ClN
- Molecular weight: 165.706 g/mol
- Smiles notation: [N+](CC)(CC)(CC)CC.[ClH-]
- InChl: 1S/C8H20N.ClH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: liquid
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:
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 : C(C)N(CC)(CC)CC

CHEM  :

MOL FOR: C8 H20 N1

MOL WT : 130.26

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0335 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -2.22

 

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:
Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for N,N,N-triethylethanaminium chloride (CAS No. 56-34-8) is 3.162 L/kg wet-wt at 25 deg.C which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test N,N,N-triethylethanaminium chloride 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 N,N,N-triethylethanaminium chloride (CAS No. 56-34-8) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test N,N,N-triethylethanaminium chloride is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for N,N,N-triethylethanaminium chloride (CAS No. 56-34-8) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test N,N,N-triethylethanaminium chloride is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

Predicted data from two different sources for the target compound N,N,N-triethylethanaminium chloride (CAS no. 56-34-8) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done by using BCFBAF Program (v3.00) model of EPI suite 2017( Estimation Program Interface) the estimated bio concentration factor (BCF) for N,N,N-triethylethanaminium chloride (CAS No. 56-34-8) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000.

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module to estimateBio-concentration Factor at range pH 1-14 of the chemical N,N,N-triethylethanaminium chloride (CAS no.56-34-8). Bio-concentration Factor over the entire pH scale of the test substance N,N,N-triethylethanaminium chloride(CAS no.56-34-8) estimated to be 1.0 dimensionless.

Last prediction 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 N,N,N-triethylethanaminium chloride (CAS no. 56-34-8) was estimated to be 14.2 dimensionless it is based on the 5 OECD principles. Thus based on the result it is concluded that the test substance N,N,N-triethylethanaminium chloride is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000.

 

In supporting weight of evidence study from authoritative database ( J check, 2017) Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical N,N,N,triethylamine (CAS no 121-44-8) on test organism Cyprinus carpio. Recovery ratio used was Test water at 1st concentration area : 87.8 % and at 2nd concentration area : 91.0 %, Fish : 71.5 %, and Limit of detection of Test water was at 1st concentration area : 0.023 microg/mL, 2nd concentration area : 0.0022 microg/mL, Fish : 0.24 microg/g. Nominal concentrations used was 1st Concentration area: 0.5 mg/L (w/v), 2nd Concentration area: 0.05 mg/L (w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) LC50(48h) 50.7 mg/L. The lipid content of fish at start of exposure was 3.9 %.Thus according to static Fish test the BCF value for N,N,N,triethylamine was observed to be ≤ 0.5 L/kg at dose concentration 0.5 mg/L and ≤ 4.9 L/kg at dose concentration 0.05 mg/L on test organism Cyprinus carpio during 6 weeks period. 

Another supporting weight of evidence study from authoritative database Hazardous Substance databank (HSDB, 2017) BCF value of read across chemical Ethyldimethylamine (CAS no. 598-56-1) estimated was 3.0 dimensionless by using log Kow of 0.70 and regression derived equation and it is far less than 2000 criteria so it is concluded that read cross chemical Ethyldimethylamine is non bioaccumulative.

 

On the basis of above results for target chemical N,N,N-triethylethanaminium chloride (CAS no. 56 -34 -8) (from EPI suite, ACD lab and CompTox Chemistry Dashboard, 2017) and for its read across substances (from authoritative database HSDB and J Check, 2017) , it can be concluded that the BCF value of test substance N,N,N-triethylethanaminium chloride ranges from 1.0 to 14.2 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N,N,N-triethylethanaminium chloride is expected to be non-bioaccumulative in the food chain.