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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
26th of February 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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPISUITE v4.11
2. MODEL (incl. version number)
(KOWWIN v1.68 estimate)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(CCCCCCCCCCCCCCCCC)OCC(CC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Log Octanol-Water Partition Coef (SRC)
Qualifier:
according to guideline
Guideline:
other: Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
Deviations:
no
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES : O=C(CCCCCCCCCCCCCCCCC)OCC(CC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
MOL FOR: C60H116O6
MOL WT : 933.59 g/mol
Key result
Type:
log Pow
Partition coefficient:
25.4
Remarks on result:
other: in this QSAR result pH and temperature are not reported.
Details on results:
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 52 | -CH2- [aliphatic carbon] | 0.4911 | 25.5372
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 25.3715
Conclusions:
The partition coefficient in octanol/water, has been calculated using KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
The substance has been assumed to be 100% the main constituent of this mono-constituent substance. The result is Log Kow = 25.4

Description of key information

Based on the difficulties for evaluating the partition coefficienty for similar types of substances (see for instance the REACH dossier of "Octanoic acid, mixed tetraesters with 2-ethylhexanoic acid, heptanoic acid and pentaerythritol" (EC 817-668-1; CAS 667899-24-3) the partition coefficient has been estimated using a QSAR tool: KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

Two different estimations are reported:

The first is for the tri-ester of n-octanoic acid, as it is the main component and the shortest alkyl chain. The result is: log Kow=10.6

The second is for the tri-ester of n-octadecanoic acid, as is the longest alkyl chain. The result is: log Kow=25.4. Although this constituent is present in a relatively low percentage, it is retained as key value as a worst-case scenario.

Key value for chemical safety assessment

Log Kow (Log Pow):
25.4
at the temperature of:
20 °C

Additional information