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EC number: 308-760-8 | CAS number: 98246-87-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- October 2020
- 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
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR KOWWIN
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 14.2
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR
- Conclusions:
- The logPow of the substance is calculated to be 14.2
Reference
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.69 estimate): 14.19
SMILES : CCCCCCCCCCCCCCCC1C(=O)OC1=CCCCCCCCCCCCCCCC
CHEM : 2-Oxetanone, 3-C14-16-alkyl 4-C15-17-alkylidene derivs.
MOL FOR: C34 H64 O2
MOL WT : 504.89
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 28 | -CH2- [aliphatic carbon] | 0.4911 | 13.7508
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 1 | Cyclic ester correction |-1.0577 | -1.0577
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 14.1948
Description of key information
The logKow of the substance has calculated to be 14.2 in a validated QSAR model (KOWWIN)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 14.2
Additional information
The calculation is based on a representative structure. The additional information from several other QSAR models is not sufficiently described, but is indicative for a very high logPow of the substance.
From:Endpoint specific guidance Chapter R.7A p 77
When no experimental data of high quality are available, or if experimental methods are known to be unreliable, valid (Q)SARs for log Kow may be used e.g. in a weight-of-evidence approach. Due to the availability of robust QSAR models for this property, the QSARs can, in some cases, predict the partition coefficient of a molecule with higher accuracy compared to a single test.
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