1,1,1,2,3,3-hexafluoro-2-(heptafluoropropoxy)-3-[(trifluorovinyl)oxy]propane

Partition coefficient

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

Test material information

Constituent 1

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 coefficient

Partition coefficient 1

Key result

Type:

log Pow

Partition coefficient:

6.2

Temp.:

25.7 °C

Remarks on result:

other: pH not measured

Partition coefficient 2

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.