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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPIWIN

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
MOL FOR: C30 H53 O3 S1
MOL WT : 494.82

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
It was not possible to determine the boiling point experimentally. The boiling point was estimated by using quantitative structure-activity relationship (QSAR) methods.
Full details of the model can be find in the BCFBAF User's Guide, US Environmental Protection Agency. Office of Chemical Safety and Pollution Prevention, 1200 Pennsylvania Ave, N.W. Washington DC, 20460-0001, USA.
http://epa.gov/oppt/exposure/pubs/episuite.htm

5. APPLICABILITY DOMAIN
BCFBAF v3.01 was used for the bioaccumulation calculation. The BCF was based on the Arnot-Gobas method (upper trophic).

6. ADEQUACY OF THE RESULT
Acceptable calculation method. The result indicates a low potential for the test substances to bioaccumulate

Guideline:
other: US EPA
Principles of method if other than guideline:
1. SOFTWARE
EPIWIN

2. MODEL (incl. version number)
V4.11
GLP compliance:
no
Route of exposure:
aqueous
Type:
BCF
Value:
3.978 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates) (upper trophic)
Type:
other: log BCF
Value:
0.6 dimensionless
Remarks on result:
other: Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates) (upper trophic)
Validity criteria fulfilled:
not applicable
Conclusions:
BCFBAF v3.01 was used for the bioaccumulation calculation. The log BCF is 0.6. The BCF was determined to be 3.978 L/kg wwt. based on the Arnot-Gobas method (upper trophic). This indicates a low potential for the test substances to bioaccumulate.

Description of key information

No study on bioaccumulation is available with the substance. Therefore, the bioaccumulation profile of substance was calculated using BCFBAF v3.01. The log BCF was 0.6. The BCF was determined to be 3.789 L/kg wwt based on the Arnot-Gobas method (upper trophic).This indicates low potential for the test substances to bioaccumulate.

Key value for chemical safety assessment

BCF (aquatic species):
3.789 L/kg ww

Additional information

The bioaccumulation profile of substance was calculated using EPIWIN (BCFBAF v3.01). Based on these calculations, the substance has a low potential to bioaccumulate.