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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:
Estimated data generated using the EPI Suite program developed by the 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 of the test material (IUPAC name) : 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts- Mol. formula: C19H39N2O3- Molecular Weight: 343.53 g/mole- Smiles: CCCCCCCCCCCC(=O)NCCCN(C)(C)CC(=O)O- Substance type: Organic
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:
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 : CCCCCCCCCCCC(=O)NCCCN(C)(C)CC(=O)O

CHEM : 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl

derivs., hydroxides, inner salts

MOL FOR: C19 H39 N2 O3

MOL WT : 343.53

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0486 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.09 (BAF = 1.23 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.69

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)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts was estimated to be 70.79 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts 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 1-Propanaminium, 3 -amino-N-(carboxymethyl)-N,N- dimethyl-, N-coco acyl derivs., hydroxides, inner salts (CAS No. 61789 -40 -0). The bioconcentration factor (BCF) of 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts was estimated to be 70.79 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical 1-Propanaminium, 3 -amino-N-(carboxymethyl)-N,N- dimethyl-, N-coco acyl derivs., hydroxides, inner salts (CAS No. 61789 -40 -0). The bioconcentration factor (BCF) of 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts was estimated to be 70.79 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts 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

Various predicted data for the target compound 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts (CAS No. 61789-40-0) and supporting studies for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical 1-Propanaminium, 3 -amino-N-(carboxymethyl)-N,N- dimethyl-, N-coco acyl derivs., hydroxides, inner salts (CAS No. 61789 -40 -0). The bioconcentration factor (BCF) of 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts was estimated to be 70.79 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by usingChemspider database, the bioconcentration factor (BCF) of test chemical 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts (CAS no. 61789 -40 -0). The bioconcentration factor of test substance 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts was estimated to be 4.18 at both pH 5.5 and 7.4, respectively.

 

In a supporting study from authoritative databases (HSDB and Pubchem, 2017) for the test item,the bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a log Kow of 5.82 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 600 dimensionless.

 

For the test item, the bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a log Kow of 5.13 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 48 dimensionless.

 

On the basis of above results for target chemical 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts(from modelling databases,2018), it can be concluded that the BCF value of test substance 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts ranges from 4.18 –70.79, respectively which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-coco acyl derivs., hydroxides, inner salts is not expected to bioaccumulate in the food chain.