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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
27/02/2019 – 11/03/2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
no
Type of method:
flask method
Analytical method:
high-performance liquid chromatography
other: UV scanning
Key result
Type:
log Pow
Partition coefficient:
< 2.19
Temp.:
20 °C
pH:
>= 7.7 - <= 8.4
Details on results:
The value for the water preliminary estimation was taken from the water solubility test data sheet. 1.78 mg of test item was transferred into a 40 mL screw topped clear glass vial and 1.78 mL octanol was added for an approximate concentration of 1 g/L. The single piece of test item was visible on the side of the vial and remained as a single piece after vigorous shaking. The sample was sonicated for 30 minutes. Following sonication, the single piece of test item had moved to the base of the vial. The test item remained as a single piece of similar size to when the test item was added to the vial. An additional 34 mL of octanol was added to the vial for a concentration of approximately 50 mg/L. The sample was sonicated for a further 30 minutes. The test item appeared to have dissolved. A UV spectrum of the solution was run and the results obtained indicated the possible presence of an aromatic product in the octanol solution. UV scans of a 0.5 mg/mL solution of test item in octanol and a 0.98 mg/mL solution of the test item in water run. The aqueous solution was the same solution prepared previously for the preliminary estimation in the water solubility testing. Examination of the spectra showed that the UV spectrum of the 0.5 mg/mL solution of test item in octanol gave a reasonable response indicating the presence of an aromatic test item. However, the UV spectrum of the aqueous solution having a nominal concentration of 0.98 mg/mL in water gave no UV response. This was not unexpected due to the presence of undissolved test item on the base of the flask used to prepare the aqueous solution. Additional solutions of the test item were prepared to determine the solubility of the test item in octanol. Samples were prepared at concentrations of 4.4, 2.6, 1.3, 0.76 g/L. All samples were gently warmed with a hot air gun and sonicated for 30 minutes. The samples were allowed to equilibrate to room temperature over 1 hour. Comparison of the samples against an octanol solution showed that all samples were cloudy. Additional samples were prepared at concentrations of 650, 325, 162 and 81 mg/L. The samples prepared at concentrations of 650 and 325 mg/L were slightly cloudy and the samples prepared at concentrations of 160 and 81 mg/L were clear. Three additional solutions were prepared by accurately weighing the test item into 100 mL volumetric flasks. The test item weights were 15.17 mg, 19.61 mg and 31.24 mg. The solutions were made up to volume with octanol and sonicated for 20-30 minutes. The volumetric flasks were allowed to equilibrate to room temperature. The clarity of each solution was compared against an octanol solution. The 15.17 mg/100 mL solution was the only clear solution.
The preliminary estimation for the concentration of the test item in octanol will be reported as 151.7 mg/L. The exact structure of the test item was not available; therefore, it was not possible to calculate a theoretical partition coefficient.
Consequently, the partition coefficient for 4,4'-Isopropylidenediphenol, reaction products with 1-chloro-2,3-epoxypropane, mono, di and triesters with acrylic acid will be calculated based on the individual solubilities of the test item in octanol and water.
As the 4,4'-Isopropylidenediphenol, reaction products with 1-chloro-2,3-epoxypropane, mono, di and triesters with acrylic acid did not dissolve in water the result will be reported as a greater than value: Log P > 2.19.

Tables of results can be found in the attached background document.

Conclusions:
The partition coefficient of 4,4'-isopropylidenediphenol, reaction products with 1-chloro-2,3-epoxypropane, mono, di and triesters with acrylic acid was determined to be Log P >2.19 @ room temperature. As the substance did not dissolve in water the result will be reported as a greater than value: Log P > 2.19.
Executive summary:

Partition coefficient testing using the column elution method was performed on 4,4'-Isopropylidenediphenol, reaction products with 1-chloro-2,3-epoxypropane, mono, di and triesters with acrylic acid in accordance with the EU Method A.8. The partition coefficient was determined to be >2.19 log at room temperature.

Description of key information

Partition coefficient testing using the column elution method was performed on 4,4'-Isopropylidenediphenol, reaction products with 1-chloro-2,3-epoxypropane, mono, di and triesters with acrylic acid in accordance with the EU Method A.8. The partition coefficient was determined to be >2.19 log at room temperature.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.19
at the temperature of:
20 °C

Additional information