Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
March 24, 2016 to April 7, 2016
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
1,1,1,2,3,3-hexafluoro-2-(heptafluoropropoxy)-3-[(trifluorovinyl)oxy]propane
EC Number:
216-703-2
EC Name:
1,1,1,2,3,3-hexafluoro-2-(heptafluoropropoxy)-3-[(trifluorovinyl)oxy]propane
Cas Number:
1644-11-7
Molecular formula:
C8F16O2
IUPAC Name:
1,1,1,2,2,3,3-heptafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(1,2,2-trifluoroethenyl)oxy]propan-2-yl}oxy)propane
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Name of the test substance: MTDID 15856
- Source and lot/batch No.of test material: 116B2018
- Purity: 96.3%
- Expiration Date: 9/28/2021

Study design

Analytical method:
gas chromatography
mass spectrometry

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
6.2
Temp.:
25.7 °C
Remarks on result:
other: pH not measured
Key result
Type:
Pow
Partition coefficient:
1 430 000
Temp.:
25.7 K
Remarks on result:
other: pH not measured, RSD% = 33%.
Details on results:
Test substance concentrations in the water phase for some test vials were higher than the reported water solubility of 2.78 ng/mL (11% RSD). The Kow determination was performed twice for this study which resulted in a total of four vials per ratio (vials one and two are from the 3/24/17 analysis and vials three and four are from the 4/6/17 analysis). The calculated Kow results presented in Table 1 exclude any test system vials which had water concentrations above 3.4 ng/mL (this represents the upper 95% confidence limit of the water solubility based on the reported average and %RSD).

The determined Kow values for PPVE-2 ranged from 632000 to 2060000 for the 1:1, 1:2 and 2:1 octanol: water ratios. The average Kow value was 1640000 (RSD% = 24%), 1290000 (RSD% = 55%), and 1370000 (RSD%= 27%) for the 1:1, 1:2 and 2:1 octanol: water ratio. The overall average Kow was 1430000 ( overall RSD% = 33%), corresponding to a log Kow of 6.2.

Any other information on results incl. tables

Table 1: Summary of n-Octanol/Water Partition Coefficient Log (Kow) for PPVE-2

 

Ratio

(n-Octanol: Aqueous)

Vial (1)

PPVE-2 in octanol phase

(ng/mL) (2)

PPVE-2 in water phase

(ng/mL) (2)

 

 

 

Kow

1:1

1

1480000

1.14

1300000

1:1

2

1460000

0.938

1560000

1:1

4

1900000

0.922

2060000

Ratio (1:1) Average

 

1610000

1.00

1640000

Ratio (1:1) RSD%

 

 

 

24

1:2

2

1380000

1.16

1190000

1:2

3

1900000

0.933

2040000

1:2

4

1740000

2.76

632000

Ratio (1:2) Average

 

1680000

1.62

1290000

Ratio (1:2) RSD%

 

 

 

55

2:1

2

1310000

1.25

1050000

2:1

3

1810000

1.41

1290000

2:1

4

1790000

1.00

1790000

Ratio (2:1) Average

 

1640000

1.22

1370000

Ratio (2:1) RSD%

 

 

 

27

Overall Average

 

  

 

1430000

Overall RSD%

 

 

33%

 

(1)    Vials 1 and 2 are from the analysis conducted on 3/24/17. Vials 3 and 4 are from

the analysis conducted on 4/6/17.

(2)    Duplicate aliquots of both the water phase and n-octanol phase were analyzed for each

test vial (with the exception of Ratio 2:1 whereas the volume of the water phase only permitted one aliquot).

 

Applicant's summary and conclusion

Conclusions:
The average Kow of PPVE-2 was measured to be 1430000 (33% RSD) which corresponds to a log (Kow) of 6.2 at an average temperature of 25.7°C.
Executive summary:

The n-Octanol/Water Partition Coefficient (log Kow) of PPVE-2 was determined according to U.S EPA guidance document OPPTS 830.7550 "Partition Coefficient (n-Octanol/Water), Shake Flask Method".

Duplicate samples of PPVE-2 were prepared in each of the three octanol/water ratios (1:1, 1:2, and 2:1). The Kow determination was performed twice in separate date for this study which resulted in a total of four vials per ratio. The samples were rotated 180 ° about their transverse axis 100 times over a period of 5 minutes to ensure proper mixing of the test system solvents. After rotations, the test vessels were centrifuged for at least 15 minutes at a setting of 1000 RPM to ensure a visibly clear separation of layers, prior to removing sample analysis aliquots.  

For each test vial, duplicate aliquot of water and n-octanol phase were removed (with the exception of Ratio 2:1 whereas the volume of the water phase only permitted one aliquot). The samples are diluted and analyzed using LC/MS/MS.

The average Kow values of PPVE-2 was 1640000, 1290000, and 1370000 for the 1:1, 1:2 and 2:1 octanol: water ratio, respectively. The overall average Kow was 1430000, and overall RSD% was 33%. This correspond to a log Kow of 6.2.

This is a guideline study conducted under GLP compliance. However, the Kow value from 1:2 ratio samples has a high %RSD. Therefore, it is considered reliable with restrictions.