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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
September 24, 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2019
Report date:
2019

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
no
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
4-(2-acryloyloxy-ethoxy) benzophenone
EC Number:
836-681-3
Cas Number:
22421-66-5
Molecular formula:
C18H16O4
IUPAC Name:
4-(2-acryloyloxy-ethoxy) benzophenone
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Lot 30029
- Purity: 91.2%
- Expiration date of the lot/batch: 8/8/2021
- Storage condition of test material: Ambient

Study design

Analytical method:
liquid chromatography
mass spectrometry

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
3.59
Temp.:
22.5 °C
pH:
7
Details on results:
AEBP has measured Kow range from 3580 - 4360 for octanol-water ratios of 1:1, 1:2 and 2:1 (v/v). The overall average Kow is 3940 (RSD% = 2.1%, n=12), calculates to log Kow of 3.59.
The mass balance of total measured AEBP in the water and n-octanol phases had recoveries in the range of 104 - 111%, compared to the dosed AEBP.

Any other information on results incl. tables

Table 1: Summary of n-Octanol/Water Partition Coefficient (Kow) for AEBP

 Ratio

(n-Octanol: Water)

Sample

Conc. in octanol phase

 (µg/mL)

Conc. in water phase

(µg/mL) 

Kow

Log Kow

A (1:1)

A1-1

926

0.243

3810

3.58

A (1:1)

A1-2

934

0.228

4100

3.61

Sample A1 Avg (RPD%)

 

930

(0.86%)

0.236

(6.4%)

3950

(7.2%)

3.60

(0.87%)

A (1:1)

A2-1

925

0.225

4110

3.61

A (1:1)

A2-2

924

0.242

3820

3.58

Sample A2 Avg

 (RPD%)

 

925

(0.11%)

0.234

(7.3%)

3960

(7.4%)

3.60

(0.89%)

Ratio A Avg

(RPD%)

 

 

 

3960

(0.28%)

3.6

B (1:2)

B1-1

932

0.238

3920

3.59

B (1:2)

B1-2

905

0.244

3710

3.57

Sample B1 Avg (RPD%)

 

919

(2.9%)

0.241

 (2.5%)

3810

(5.4%)

3.58

(0.66%)

B (1:2)

B2-1

899

0.226

3980

3.60

B (1:2)

B2-2

923

0.241

3830

3.58

Sample B2 Avg

(RPD%)

 

911

(2.6%)

0.234

(6.4%)

3900

(3.8%)

3.59

(0.46%)

Ratio B Avg

(PRD%)

 

 

 

3860

(2.4%)

3.59

C (2:1)

C1-1

959

0.254

3780

3.58

C (2:1)

C1-2

942

0.216

4360

3.64

Sample C1 Avg

(RPD%)

 

951

(1.8%)

0.235

(16%)

4070

(14%)

3.61

(1.7%)

C (2:1)

C2-2

958

0.224

4280

3.63

C (2:1)

C2-2

905

0.253

3580

3.55

Sample C2 Avg

(RPD%)

 

932

(5.7%)

0.239

(12%)

3930

(18%)

3.59

(2.2%)

Ratio C Avg

(RPD%)

 

 

 

4000

(3.5%)

3.6

Overall Avg

 

 

 

3940

3.59

Overall RSD%

 

 

 

2.1

 

 

 

Applicant's summary and conclusion

Conclusions:
The log Kow of AEBP was determined to be 3.59 at ambient temperature (22.5 ± 0.5 °C).
Executive summary:

The n-Octanol/Water Partition Coefficient (Kow) of AEBP was determined according to U.S EPA guidance document OPPTS 830.7550 "Partition Coefficient (n-Octanol/Water), Shake Flask Method".

Duplicate samples of AEBP were prepared in each of the three octanol/water ratios (1:1, 1:2 and 2:1). The samples were rotated 180 ° about their transverse axis for nominal total 600 rotations for 20 minutes at 30 RPM to ensure proper mixing of the test system solvents. The samples were then centrifuged at a setting of 1500 RPM for 15 minutes to facilitate phase separation. Analysis samples were then prepared by first removing duplicate aliquots from the octanol phase, followed by removing duplicate aliquots of the aqueous phase. The sample aliquots were then appropriately diluted and analyzed using LC/MS/MS.

The determined Kow values ranged from 3580 - 4360 for all three octanol/water ratios. The overall average Kow was 3940 (overall RSD% = 2.1%), calculates to log Kow of 3.59.

This is a guideline study. Although it was not conducted under GLP compliance, the study was well documented, and achieved good accuracy and precision. Therefore, it is considered reliable without restrictions (Klimsch 1) and key study.