Registration Dossier
Registration Dossier
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EC number: 268-369-2 | CAS number: 68082-25-7 This substance is identified by SDA Substance Name: C14-C18 and C16-C18 unsaturated alkyl carboxylic acid triethanol amine salt and SDA Reporting Number: 04-006-14.
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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. - Conclusions:
- The partition coefficient of the test item was estimated to be more than 4.5
Referenceopen allclose all
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
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
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