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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
January 2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR, test substance is within applicability domain, information on validation present, the salt was replaced by the acid

Data source

Reference
Reference Type:
other: Calculation
Title:
Unnamed
Year:
2015
Report date:
2015

Materials and methods

Principles of method if other than guideline:
QSAR estimation based on BCFBAF v 3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
The Arnot-Gobas BCFBAF model, which is also available in EPIWIN, was not used for the determination of the BCF of CaDDNSA because the model instructions indicate it is not recommended for chemicals that appreciably ionize.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
As CaDDNSA is a UVCB, various components will attribute to the overall physical-chemical properties. Therefore a potential representative structure is chosen to be modelled. As the substance is a salt, the concomitant acid has been modelled.

SMILES : CCCCCCCCCCCCc1cc2c(cc1)cc(cc2S(O)(=O)=O)CCCCCCCCCCCC
MOL FOR: C34 H56 O3 S1
MOL WT : 544.88

Test conditions

Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: EPIWIN BCFBAF v3.01
- Result based on measured log Pow of: > 8.6 for DDNSA

Results and discussion

Bioaccumulation factor
Type:
BCF
Value:
ca. 70.8 dimensionless
Remarks on result:
other: QSAR
Details on results:
SMILES : CCCCCCCCCCCCc1cc2c(cc1)cc(cc2S(O)(=O)=O)CCCCCCCCCCCC
CHEM :
MOL FOR: C34 H56 O3 S1
MOL WT : 544.88
--------------------------------- BCFBAF v3.01 -------------------------------
Log Kow (estimated) : 11.91
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 8.63 (user entered)


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)



Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
The calculated value for the bioaccumulation of the test substance based on a logPow of 8.63 is 70.79
Executive summary:

The calculated value for the bioaccumulation of the test substance based on a logKow of 8.6 is 70.79. The calculation was performed with BCFBAFWIN v 3.01.