Lithium (C8-C10, branched, C9 rich, alkylnaphthalene sulphonate)

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

December 2014

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 (default for Li containing salts)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Calculation

Title:

Unnamed

Year:

2014

Report date:

2014

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 LiDNNSA because the model instructions indicate it is not recommended for chemicals that appreciably ionize.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Lithium (di C8-C10, branched, C9 rich, alkylnaphtalene sulphonate)

IUPAC Name:

Lithium (di C8-C10, branched, C9 rich, alkylnaphtalene sulphonate)

Details on test material:

As Lithium (di C8-C10, branched, C9 rich, alkylnaphtalene sulphonate) is a UVCB, various components will attribute to the overall physical-chemical properties. As the substance is a salt, the calculation program models the concomitant acid. Therefore 2 potential representative structures are chosen to be modelled (two isomers of the di-acid)

Linear:
SMILES : CCCCCCCC(C)c1cc2c(cc1)cc(cc2S(O)(=O)=O)C(C)CCCCCCC
MOL FOR: C28 H44 O3 S1
MOL WT : 460.72


Branched:
SMILES : CCC(C)C(Cc1cc2c(cc1)cc(cc2S(O)(=O)=O)C(CC)C(CC)C(C)C)C(C)C
MOL FOR: C28 H44 O3 S1
MOL WT : 460.72

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: > 6.6 for di C8-C10, branched, C9 rich, alkylnaphtalene sulphonic acid

Results and discussion

Bioaccumulation factor

Type:

BAF

Value:

> 56.23 - < 70.79 dimensionless

Details on results:

LInear:
SMILES : CCCCCCCC(C)c1cc2c(cc1)cc(cc2S(O)(=O)=O)C(C)CCCCCCC
MOL FOR: C28 H44 O3 S1
MOL WT : 460.72
--------------------------------- BCFBAF v3.01 -------------------------------

Log Kow (estimated) : 8.82
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.60 (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)


Branched

SMILES : CC(C)CC(C)CC(C)c2cc1cc(C(CC(C)CC(C)C)C)ccc1c(S(=O)(O)=O)c2
CHEM :
MOL FOR: C28 H44 O3 S1
MOL WT : 460.72
--------------------------------- BCFBAF v3.01 --------------------------------

Log Kow (estimated) : 8.52
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.60 (user entered)

Equation Used to Make BCF estimate:
Log BCF = 1.75 (Ionic; Log Kow dependent)

Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt)

Any other information on results incl. tables

The entered structure contains Lithium. The metal was removed for these calculations

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 6.6 is 56.23-70.79

Executive summary:

The calculated value for the bioaccumulation of the test substance based on a logKow of 6.6 is 56.23 - 70.79. The calculation was performed with BCFBAFWIN v 3.01.