Registration Dossier
Registration Dossier
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EC number: 247-668-1 | CAS number: 26402-26-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- log octanol-water partition coefficient (log KOW) estimation using an atom/fragment contribution method
- GLP compliance:
- no
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 1.71
- Temp.:
- 20 °C
- pH:
- ca. 7
- Executive summary:
The log Octanol-Water Partition coefficient, log KOW = 1.71 was calculated with EPISuite.
Reference
Result:
Log Kow(version 1.68 estimate): 1.71
SMILES : O=C(OCC(O)CO)CCCCCCC
CHEM : Octanoic acid, monoester with 1,2,3-propanetriol
MOL FOR: C11 H22 O4
MOL WT : 218.30
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 8 | -CH2- [aliphatic carbon] | 0.4911 | 3.9288
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 1.7052
Description of key information
Calculated with EPISuite, KOWWIN v1.68
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.71
- at the temperature of:
- 25 °C
Additional information
Scientifically acceptable method
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