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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1995
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data

Data source

Reference
Reference Type:
publication
Title:
Exploring QSAR - Hydrophobic, Electronic, and Steric Constants
Author:
Hansch, C. et al.
Year:
1995
Bibliographic source:
Washington, DC: American Chemical Society, p. 4.

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Handbook data
GLP compliance:
not specified
Type of method:
other: not specified
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Propionic acid
EC Number:
201-176-3
EC Name:
Propionic acid
Cas Number:
79-09-4
Molecular formula:
C3H6O2
IUPAC Name:
propionic acid

Study design

Analytical method:
not specified

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.33
Remarks on result:
other: experimental database match of the QSAR model software EpiSuite v.4.1; temperature not reported but room temperature assumed.

Applicant's summary and conclusion

Conclusions:
According to an experimental database match (Hansch, C. et al. 1995) of the QSAR model software EpiSuite v.4.1, propionic acid (SMILES code: CCC(=O)O) has a log Kow of 0.33 (no temperature provided) whereas the log Kow estimated with KOWWIN v1.68 amounts to 0.58 at 25°C.

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