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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
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: sodium 2-[(1-oxododecyl)amino]ethanesulphonate / Sodium lauroyl taurate
- IUPAC name: sodium 2-[(1-oxododecyl)amino]ethanesulphonate
- Molecular formula: C14H29NO4S.Na
- Molecular weight: 329.4342 g/mol
- Smiles: CCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
- Inchi : 1S/C14H29NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2-13H2,1H3,(H,15,16)(H,17,18,19);/q;+1/p-1
- Substance type: Organic
- Physical state : Solid white powder
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:
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)NCCS(=O)(=O)O

CHEM  :

MOL FOR: C14 H29 N1 O4 S1

MOL WT : 307.45

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0128 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.26 (BAF = 1.83 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.49

 

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:
Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4) is 70.79L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate 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 sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4) is 70.79L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate 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 sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4) is 70.79 L kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):
70.79 L/kg ww

Additional information

Two different predicted data for the target compound sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4) and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done by using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite 2017) bio concentration factor (BCF) for sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4) estimated was 70.79L/kg wet-wt at 25 deg. c.

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module the Bio-concentration Factor at range pH 1-14 of the chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS no.70609-66-4) estimated to be 1.0 dimensionless.

In a supporting weight of evidence study from Hazardous Substance Data Bank ( HSDB, 2017) the BCF value of read across chemical Dodecyl sodium sulfate (CAS no.151-21-3) estimated was 71.0 dimensionless by using log Kow of 1.6 and regression derived equation and it is far less than 2000 criteria so it is concluded that read acroos chemical Dodecyl sodium sulfate is non bioaccumulative.

In another supporting weight of evidence study from same source as mentioned above ( HSDB, 2017) the BCF value of read across chemical (dodecyloxy)sulfonic acid (CAS no.151-41-7) estimated was 71.0 dimensionless by using log Kow of 2.4 and regression derived equation and it is far less than 2000 criteria so it is concluded that read across chemical (dodecyloxy)sulfonic acid is non bioaccumulative.

On the basis of above results for target chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4 (from EPI suite and ACD labs, 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substance sodium 2-[(1-oxododecyl)amino]ethanesulphonate ranges from 1 to 71.0 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate is expected to be non bioaccumulative in the food chain.