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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
18/04/2012-22/05/2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP comparable to OECD guidelines
Reason / purpose:
reference to same study
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Principles of method if other than guideline:
/
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
5.74
Temp.:
40 °C
pH:
6.5
Remarks on result:
other: For n=0 component
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
40 °C
pH:
6.5
Remarks on result:
other: For component n=1
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
40 °C
pH:
6.5
Remarks on result:
other: For component n=2
Details on results:
The three 10.0-mg/L Brominated Epoxy solutions were sequentially injected. Brominated Epoxy eluted as three peaks on the UV detector. The mean retention time of each peak was 9.373, 25.500, and 32.268 minutes, respectively. Immediately following the injections of the 10.0-mg/L test substance solutions, a 50.0-mg/L test substance solution was injected to confirm which peaks were from the test substance. Since the second and third peaks of the test substance had to be driven off the column by way of a stronger mobile phase than used for the elution of the reference standards, the log POW for the second and third peak of the test substance were reported as greater than the highest POW reference standard, DDT (log POW = 6.5). The capacity factors (k) of each test substance peak were then calculated based on the corresponding retention time. The corresponding mean log POW for each Brominated Epoxy peak was calculated as 5.74, greater than 6.5, and greater then 6.5, respectively.

An injection of a reagent blank solution (75% ACN: 25% H2O (v/v)) showed that the reagents used for preparation of the calibration reference standard solutions and Brominated Epoxy solutions were free of any potentially interfering contaminants. A reference standard of thiourea was injected in duplicate (once near the beginning and once near the end of the HPLC sequence) and the retention time was averaged to determine the analytical column dead time (t0) for use in calculating the capacity factors of the other reference standards and the test substance. The mean retention time of the duplicate thiourea standard injections was 1.652 minutes on the UV detector. The six additional calibration reference standard solutions were analyzed after each thiourea injection with one injection of a reference standard solution immediately prior to the test substance injections to determine retention times.

Conclusions:
Under the chromatographic conditions specified, Brominated Epoxy eluted as three discrete peaks . The mean log Pow for the first test substance peak was determined to be 5.74 ± 0.001 log units (N = 3, CV = 0.017%). The mean log Pow for the second and third test substance peaks were determined to be greater than 6.5 and greater than 6.5, respectively, using the HPLC estimation method.
Executive summary:

Test system: Analytical Column: YMC-Pack ODS-AM (150 x 4.6 mm, 3-μm) Mobile Phase: Acetonitrile: Reagent Water; 75:25, v/v

Summary: Under the chromatographic conditions specified, Brominated Epoxy eluted as three discrete peaks . The mean log Pow for the first test substance peak was determined to be 5.74 ± 0.001 log units (N = 3, CV = 0.017%). The mean log Pow for the second and third test substance peaks were determined to be greater than 6.5 and greater than 6.5, respectively, using the HPLC estimation method.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
18/04/2012-07/06/2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP comparable to OECD guidelines
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Principles of method if other than guideline:
/
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
5.73
Temp.:
40 °C
pH:
6.5
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
40 °C
pH:
6.5
Remarks on result:
other: F-2200HM eluted as two discrete peaks
Details on results:
An injection of a reagent blank solution (75% ACN: 25% H2O (v/v)) showed that the reagents used for preparation of the calibration reference standard solutions and F-2200 HM solutions were free of any potentially interfering contaminants.
A reference standard of thiourea was injected in duplicate (once near the beginning and once near the end of the HPLC sequence) and the retention time was averaged to determine the analytical column dead time (t0) for use in calculating the capacity factors of the other reference standards and the test substance. The mean retention time of the duplicate thiourea standard injections was 1.652 minutes on the UV detector. The six additional calibration reference standard solutions were analyzed after each thiourea injection with one injection of a reference standard solution immediately prior to the test substance injections to determine retention times.
The three 10.0-mg/L F-2200 HM solutions were sequentially injected. F-2200 HM eluted as two peaks on the UV detector. The mean retention time of each peak was 9.372 and 25.500 minutes, respectively. Immediately following the injections of the 10.0-mg/L test substance solutions, a 50.0-mg/L test substance solution was injected to confirm which peaks were from the test substance.
Since the second peak of the test substance had to be driven off the column by way of a stronger mobile phase than used for the elution of the reference standards, the log POW for the second peak of the test substance was reported as greater than the highest POW reference standard, DDT (log POW = 6.5). The capacity factors (k) of each test substance peak were then calculated based on the corresponding retention time. The corresponding mean log POW for each F-2200 HM peak was calculated as 5.73 and greater than 6.5, respectively.

Reference standards: thiourea, bromobenzene, napthalene, diphenyl ether, 1,2,4-TCB, fluoranthene, DDT
Conclusions:
Under the chromatographic conditions specified, F-2200 HM eluted as two discrete peaks. The mean log Pow for the first test substance peak was determined to be 5.73 ± 0.001 log units (N = 3, CV = 0.021%). The mean log Pow for the second test substance peak was determined to be greater than 6.5 using the HPLC estimation method.
Executive summary:

Test system: Analytical column: YMC-PACK ODS-AM (150x4.6mm, 3µm), Mobile phase: Acetonitrile: Reagent water, 75:25, v/v

Summary: Under the chromatographic conditions specified, F-2200 HM eluted as two discrete peaks. The mean log Pow for the first test substance peak was determined to be 5.73 ± 0.001 log units (N = 3, CV = 0.021%). The mean log Pow for the second test substance peak was determined to be greater than 6.5 using the HPLC estimation method.

Description of key information

Partition coefficient of brominated epoxy and F-2200 

Key value for chemical safety assessment

Log Kow (Log Pow):
5.74
at the temperature of:
20 °C

Additional information

The partition coefficient of brominated epoxy and F-2200 were determined using the HPLC estimation method. The mean Log Pow was 5.74 for brominated epoxy and 5.73 for F-2200. The mean log Pow for the second and third test substance components peaks were determined to be greater than 6.5.As component n=0 is been considered as worst case scenario, the mean Log Pow 5.74 for this component is taken for assessment.