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Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
see the attached file "Justification QSAR_Trioleato di TEA_Koc"
Guideline:
other: KOCWIN
Version / remarks:
version 2.00
Principles of method if other than guideline:
- Software tool(s) used including version: EPI SUITE v.4.11
- Model(s) used: KOCWIN v.2.00 (September 2010)
- Model description: see field 'Justification for type of information'.
Specific details on test material used for the study:
Octadecanoic acid triester SMILES : O=C(OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CC
OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
Tetradecanoic acid monoester SMILES: O=C(CCCCCCCCCCCCC)OCCN(CCO)CCO
Tetradecanoic acid SMILES: OC(=O)CCCCCCCCCCCCC
Key result
Type:
log Koc
Value:
> 2.4 - < 14
Remarks on result:
other: (Q)SAR predicted value

Fatty acids, C14-18 and C16-18 unsatd., compds. with triethanolamine is a complex mixture (UVCB substance). In order to estimate the organic carbon normalized adsorption coefficient (Koc) of the substance, Koc values were estimated for its following components:

1) Octadecanoic acid triester (the biggest component): LogKoc = 13.84

2) Tetradecanoic acid monoester (the smallest monoester arising from the reaction): LogKoc = 2.41

3) Tetradecanoic acid (the smallest component): LogKoc = 3.5 (neutral form)

Based on the above predictions and the composition (consisting mainly of fatty acids triesters) the adsorption coefficient of the test item was estimated to be high.

Conclusions:
The LogKoc of the test item was estimated to be high (estimated values for the main components > > 4).
Endpoint:
adsorption / desorption: screening
Data waiving:
study technically not feasible
Justification for data waiving:
other:

Description of key information

The LogKoc of the test item was estimated to be high (estimated values for the main components > > 4).

Key value for chemical safety assessment

Koc at 20 °C:
4.5

Additional information