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Administrative data

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
2007
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: well performed calculation based on reliable data

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2007
Report date:
2007

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: calculation
Principles of method if other than guideline:
Due to the very low solubilities in water and n-octanol of the substance the direct determination of the Partition Coefficient is not possible or leads to wrong results. Therefore a calculation of this endpoint is performed using the individual solubilities in water and n-octanol as described in the chapters 4.8 and 4.9
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
2,2'-(1,4-phenylene)bis[4-[(4-methoxyphenyl)methylene]oxazol-5(4H)-one]
EC Number:
257-055-0
EC Name:
2,2'-(1,4-phenylene)bis[4-[(4-methoxyphenyl)methylene]oxazol-5(4H)-one]
Cas Number:
51202-86-9
Molecular formula:
C28H20N2O6
IUPAC Name:
2,2'-(1,4-phenylene)bis[4-[(4-methoxyphenyl)methylene]oxazol-5(4H)-one]
Details on test material:
purity > 99.7 %

Study design

Analytical method:
other: The analytical methods for the underlying data are given in section 4.8 and 4.9

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
1.53
Temp.:
23 °C
pH:
ca. 7
Remarks on result:
other: calculated from the individual solubilities in water and n-octanol

Any other information on results incl. tables

At room temperature (23-24 °C), the solubility in octanol was determined to be 1680 mg/L (section 4.9) and the solubility in water was determined to be 49.9 µg/L (section 4.8), With the equation given below, the following values were calculated:

Pow = Solubility in octanol / solubility in water = 1680 µg/L / 49.9 µg/L

Pow = 33.667

log Pow = 1.53

Applicant's summary and conclusion

Conclusions:
The test substance has a log Pow of 1.53 at 23°C.
Executive summary:

The log Pow of the test substance was calculated from the individual solubilities in water (49.9 µg/L) and in octanol (1.68 mg/L). The log Pow at 23 °C is 1.53.

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