Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

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
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using 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): disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate
- Molecular formula (if other than submission substance): C22H42O10S.2Na
- Molecular weight (if other than submission substance): 542.594 g/mol
- Smiles notation (if other than submission substance):[Na+].[Na+].C([C@@H](CC(=O)OCCOCCOCCOCCCCCCCCCCCC)S(=O)(=O)[O-])(=O)[O-]
- InChl (if other than submission substance): 1S/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2
- Substance type: Organic
- Physical state: Liquid
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 : O=C(C(CC(=O)OCCOCCOCCOCCCCCCCCCCCC)S(=O)(=O)O)O

CHEM :

MOL FOR: C22 H42 O10 S1

MOL WT : 498.63

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0255 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.05 (BAF = 11.3 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.66

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:
From BCFBAF (v3.00) model of EPI suite, the estimated bio concentration factor (BCF) for disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate is 70.79 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.
Executive summary:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate is 70.79 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that chemical 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate is not expected to be bioaccumulative in fish and the food chain.

Description of key information

From BCFBAF (v3.00) model of EPI suite, the estimated bio concentration factor (BCF) for 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate is 70.79 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that chemical 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate is not expected to be bioaccumulative in fish and the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
70.79 L/kg ww

Additional information

Two studies including those from validated prediction database and experimental study for bioaccumulation endpoint of target chemical disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (Cas no. 40754-59-4) and relevant read across which is structurally similar to the target chemical are summarized as followed:

 

First study reports prediction done using the BCFBAF (v3.00) model of EPI Suite program, which indicated the estimated bio concentration factor (BCF) for disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate as 70.79 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

 

Above prediction for target supported by an experimental study of structurally similar read across bis(2-(2-butoxyethoxy)ethyl) adipate (Cas no. 141-17-3) suggested an estimated BCF of 62 was calculated for bis(2(2butoxyethoxy)ethyl) adipate, using an estimated log Kow of 3.24 and a regression derived equation. This BCF suggests the potential for bioconcentration in aquatic organisms is low. (HSDB database; 2017)

Both values for bioaccumulation is in the range of 62 -70.79 (L/kg or dimensionless) which conclude that the target chemical disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (Cas no. 40754-59-4) is not expected to be bioaccumulative in fish and the food chain.