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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
1. SOFTWARE: EPIWIN SUITE (US-EPA)

2. MODEL: KOWWIN v 1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCC(CC=CCCCCCCCC(=O)(OCC(COC(=O)(CCCCCCCC=CCC(CCCCCC)O))OC(=O)(CCCCCCCC=CCC(CCCCCC)O)))OCCOCCO
CHEM : Castor oil, hydrogenated, ethoxylated
MOL FOR: C61 H112 O11
MOL WT : 1021.57

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: logKow
- Unambiguous algorithm: yes
- Defined domain of applicability: no
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: yes

5. APPLICABILITY DOMAIN
Structure does not fall within molecular weights as defined in the validation set and training set

6. ADEQUACY OF THE RESULT
All fragments in the molecule (including aluminium are described in the calculations
The results are presented in the result section of the summary.
Guideline:
other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
a representative structure is used
Type:
log Pow
Partition coefficient:
18.5
Remarks on result:
other: QSAR data
Remarks:
information on temperature and pH not relevant

Log Kow(version 1.68 estimate): 18.53

SMILES : CCCCCCC(CC=CCCCCCCCC(=O)(OCC(COC(=O)(CCCCCCCC=CCC(CCCCCC)O))OC(=O)(CCCCCCCC=CCC(CCCCCC)O)))OCCOCCO

CHEM   : Castor oil, hydrogenated, ethoxylated

MOL FOR: C61 H112 O11

MOL WT : 1021.57

-------+-----+--------------------------------------------+---------+--------

TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE

-------+-----+--------------------------------------------+---------+--------

Frag  |  3  |  -CH3    [aliphatic carbon]                | 0.5473  |  1.6419

Frag  | 45  |  -CH2-   [aliphatic carbon]                | 0.4911  | 22.0995

Frag  |  4  |  -CH     [aliphatic carbon]                | 0.3614  |  1.4456

Frag  |  6  |  =CH- or =C<  [olefinc carbon]             | 0.3836  |  2.3016

Frag  |  3  |  -OH     [hydroxy, aliphatic attach]       |-1.4086  | -4.2258

Frag  |  2  |  -O-     [oxygen, aliphatic attach]        |-1.2566  | -2.5132

Frag  |  3  |  -C(=O)O  [ester, aliphatic attach]        |-0.9505  | -2.8515

Factor|  1  |  Multi-alcohol correction                  | 0.4064  |  0.4064

Const |     |  Equation Constant                         |         |  0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow   =  18.5335

pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Conclusions:
The logP is calculated to be 18.5.

Description of key information

A QSAR calculation shows that the logKow of the substance is extremely high (18.5).

The upper range of the values validated in the EUSES program has been set as the value for the substance

Key value for chemical safety assessment

Log Kow (Log Pow):
8
at the temperature of:
25 °C

Additional information