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Partition coefficient

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Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted because the substance does not dissolve in water or in octanol
Endpoint:
partition coefficient
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 and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
see the attached file "Justification QSAR_Trioleato di TEA_Kow"
Guideline:
other: KOWWIN
Version / remarks:
version 1.68
Principles of method if other than guideline:
- Software tool(s) used including version: EPI SUITE v.4.11
- Model(s) used: KOWWIN v.1.68 (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)CCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
Tetradecanoic acid monoester SMILES: O=C(CCCCCCCCCCCCC)OCCN(CCO)CCO
Tetradecanoic acid SMILES: OC(=O)CCCCCCCCCCCCC
Key result
Type:
log Pow
Partition coefficient:
> 4.5
Remarks on result:
other: (Q)SAR predicted value
Details on results:
Fatty acids, C14-18 and C16-18 unsatd., compds. with triethanolamine is a complex mixture (UVCB substance). In order to estimate the partition coefficient of the substance, the Log Pow values were estimated for its following components:
1) Octadecanoic acid triester (the biggest component): LogKow = 23.71
2) Tetradecanoic acid monoester (the smallest monoester arising from the reaction): LogKow = 4.42
3) Tetradecanoic acid (the smallest component): LogKow = 5.98 (Experimental LogKow = 6.11 (SANGSTER (1993)).
Based on the above predictions, the partition coefficient of the test item was estimated to be more than 4.5.

1) SMILES : O=C(OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC

CCCCCCCCC

MOL FOR: C60 H117 N1 O6; MOL WT : 948.61

Log Kow (version 1.68 estimate): 23.71

2) SMILES : O=C(CCCCCCCCCCCCC)OCCN(CCO)CCO

MOL FOR: C20 H41 N1 O4; MOL WT : 359.55

Log Kow(version 1.68 estimate): 4.42

3) TETRADECANOIC ACID

CAS Num : 000544-63-8

SMILES : OC(=O)CCCCCCCCCCCCC

MOL FOR: C14 H28 O2; MOL WT : 228.38

Exp Log P: 6.11 (Ref : SANGSTER (1993))

Log Kow(version 1.68 estimate): 5.98

Conclusions:
The partition coefficient of the test item was estimated to be more than 4.5

Description of key information

The partition coefficient of the test item was estimated to be more than 4.5

Key value for chemical safety assessment

Log Kow (Log Pow):
4.5
at the temperature of:
20 °C

Additional information