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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
August 29, 2019 - August 30, 2019
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions

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:
Reaction mass of (((1,3-phenylenebis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl) bis(2-methylacrylate) and (1,3-phenylenebis(oxy))bis(propane-3,1-diyl) bis(2-methylacrylate) and 3-(3-(2-(2-(methacryloyloxy)ethoxy)ethoxy)phenoxy)propyl methacrylaterate
EC Number:
944-271-1
Cas Number:
2305048-54-6
Molecular formula:
not applicable for multi-constituent.
IUPAC Name:
Reaction mass of (((1,3-phenylenebis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl) bis(2-methylacrylate) and (1,3-phenylenebis(oxy))bis(propane-3,1-diyl) bis(2-methylacrylate) and 3-(3-(2-(2-(methacryloyloxy)ethoxy)ethoxy)phenoxy)propyl methacrylaterate
Specific details on test material used for the study:
Expiration date of the lot/batch: Feburary 1, 2020

Study design

Analytical method:
high-performance liquid chromatography
mass spectrometry

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
5.22
Temp.:
22.2 °C
pH:
7
Remarks on result:
other: Average Log Kow for DiBrOEMA, range of 5.03-5.45.
Key result
Type:
log Pow
Partition coefficient:
5.36
Temp.:
22.2 °C
pH:
7
Remarks on result:
other: Average Log Kow for DiBrORMA, range of 5.09 - 5.77.
Key result
Type:
log Pow
Partition coefficient:
4.77
Temp.:
22.2 °C
pH:
7
Remarks on result:
other: Average Log Kow for DiBrE4MA, range of 4.67 - 4.85.
Key result
Type:
Pow
Partition coefficient:
182 000
Temp.:
22.2 °C
pH:
7
Remarks on result:
other: Average Kow for DiBrOE2MA, RSD% = 43%
Key result
Type:
Pow
Partition coefficient:
304 000
Temp.:
22.2 °C
pH:
7
Remarks on result:
other: Average Kow for DiBrORMA, RSD% = 72%.
Key result
Type:
Pow
Partition coefficient:
59 500
Temp.:
22.2 °C
pH:
7
Remarks on result:
other: Average Kow for DiBrE4MA, RSD% = 18%
Details on results:
MTDID 49922 is a liquid mixture at room temperature. The Kow was determined for the three primary components DiBrOE2RMA, DiBrORMA, and DiBrE4RMA. The concentrations of DiBrOE2RMA, DiBrORMA, and DiBrE4RMA in the octanol phase and aqueous phase were measured separately, then Kow and log Kow were calculated.

Inter-solvent Kow and log Kow values of DiBrOE2MA were 182000 (RSD% =43%) and 5.22; and inter-solvent Kow and log Kow values of DiBrORMA were 304000 (RSD= 72%) and 5.36; and inter-solvent Kow and log Kow values of DiBrE4RMA were 59500 (RSD= 18%) and 4.77.

One ratio A (1:1) sample was not used to calculate Kow value because the aqueous phase was contaminated with octanol phase, leading to the higher concentrations and larger RPDs of DiBrOE2MA, DiBrORMA and DiBrE4RMA. There was almost no influence on the calculation of Kow results using 5 samples, including all three ratios. Therefore, the calculated Kow results were acceptable using 5 samples in the study.

Any other information on results incl. tables

Table 1. Kow results summary for MTDID 49922

Ratio

Vial

DiBrOE2MA

Kow

(RPD%)(1)

DiBrOE2MA

Log Kow (RPD%)(1)

DiBrORMA

Kow (RPD%)(1)

DiBrORMA

Log Kow (RPD%)(1)

DiBrE4MA

Kow (RPD%)(1)

DiBrE4MA

Log Kow (RPD%)(1)

Ratio A (1:1)

1(2)

N/A

N/A

N/A

N/A

N/A

N/A

 

2

158000 (3.4%)

5.20

(0.28%)

177000 (2.5%)

5.25

(0.20%)

63200 (4.0%)

4.80 (0.36%)

Ratio B (1:2)

1

116000 (0.22%)

5.07

(0.019%)

137000 (1.6%)

5.14

(0.13%)

50000 (3.8%)

4.70 (0.35%)

 

2

107000 (0.25%)

5.03

(0.021%)

123000 (8.8%)

5.09

(0.75%)

46500 (0.88%)

4.67 (0.082%)

Ratio C (2:1)

1

250000

(16%)

5.40

(1.3%)

496000 (23%)

5.69

(1.8%)

67300 (14%)

4.83(1.3%)

 

2

281000 (0.42%)

5.45

(0.034%)

585000 (9.3%)

5.77

(0.70%)

70300 (0.84%)

4.85 (0.075%)

Average

 

 182000

5.22

304000

5.36

59500

4.77

RSD

 

43%

 

72%

 

18%

 

Log Kow range

 

 

5.03-5.45(3)

 

5.09-5.77(4)

 

4.67-4.85(3)

 

(1) Average of duplicate aliquot measurement andrelative percent difference (RPD)

(2)The sample was not used due to aqueous phase duplicate samples were contaminated with its octanol phase.

(3) Log Kow range was within average ± 0.3 log units and met acceptance criteria.
(4) Log Kow range was not within average ± 0.3 log units

 

Applicant's summary and conclusion

Conclusions:
MTDID 49922 is a liquid mixture at room temperature. The log Kow was determined for the three primary components DiBrOE2RMA, DiBrORMA, and DiBrE4RMA. Under the conditions of this study, the average log Kow was 5.22 for DiBrOE2MA, 5.36 for DiBrORMA, and 4.77 for DiBrE4RMA.
Executive summary:

The n-Octanol/Water Partition Coefficient (Kow) of MTDID 49922 was determined according to U.S EPA guidance document OPPTS 830.7550 "Partition Coefficient (n-Octanol/Water), Shake Flask Method".

Duplicate test vessels of three different volume ratios (1:1, 1:2, and 2:1) of MTDID 49922 dosed n-octanol to water were prepared. The samples were rotated 180 ° about their transverse axis at nominal 30 RPM for 20 minutes (total 600 rotations) to ensure proper mixing of the test system solvents. The samples were then centrifuged at 1500 RPM for 15 minutes to ensure phase separation, prior to removing n-octanol and the aqueous sample analysis aliquots. Duplicate n-octanol aliquots were removed first from each vial and diluted with methanol. After the n-octanol aliquot removal, duplicate water aliquots were carefully removed and diluted with methanol. All samples were analyzed using liquid chromatography/mass spectrometry (GC/MS/MS).

MTDID 49922 is a liquid mixture at room temperature. The partitioning coefficients were determined based on measured concentrations in n-octanol and water phase for the three primary components DiBrOE2RMA, DiBrORMA, and DiBrE4RMA. Under the conditions of this study, the average measured Kow of DiBrOE2MA was 182000 (RSD=43%), the average measured Kow of DiBrORMA was 304000 (RSD=72%), and the average measured Kow of DiBrE4RMA was 59500 (RSD=18%). The calculated log Kow was 5.22 for DiBrOE2MA, 5.36 for DiBrORMA, and 4.77 for DiBrE4RMA.

This is a guideline study but not conducted under GLP. While OECD and OPPTS guidance indicate Kow should be determined for “pure” substance, the method was extended the applicability to the mixture (MTDID 49922) in this study. The Kow were measured for MTDID 49922 components present at >10% purity. It should be noted that the Nernst partition law applies strictly to a pure substance dispersed between two pure solvents and when the concentration of the solute in either phase is not more than 0.01 M. If several different solutes occur in one or both phases at the same time, this may affect the partition coefficient results. Nevertheless, it is considered reliable with restriction and a key study. This study is pertinent to the fate of MTDID 49922 and may be used for Risk Assessment, Classification & Labelling, and PBT Analysis.