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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
August 6, 2018 to August 10, 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

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:
yes
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:
1,1,2,3,3-pentafluoro-3-(heptafluoropropoxy)prop-1-ene
EC Number:
817-766-4
Cas Number:
91891-42-8
Molecular formula:
C6F12O
IUPAC Name:
1,1,2,3,3-pentafluoro-3-(heptafluoropropoxy)prop-1-ene
Test material form:
liquid
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Appearance: Clear, colorless liquid
- Source and lot/batch No.of test material: MA-3-HO-ANL1600356
- Storage condition of test material: in the dark under nitrogen away from moisture.
- Stability under test conditions: 81 days

Study design

Analytical method:
gas chromatography
mass spectrometry

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
4.7
Temp.:
23 °C
Remarks on result:
other: pH not measured
Details on results:
The measured Kow for MTDID 50667 ranged from 39700 to 54100 for the six samples with octanol-water ratios of 1:1, 1:2 and 2:1(v/v). The overall average Kow is 45400 with % RSD of 11% (N=6), equivalent to log Kow of 4.7.

Any other information on results incl. tables

Table 1. Kow for MTDID 50667

Ratio

Sample

Rep

Octanol Conc. (ng/mL)

Water Conc.(ng/mL)

Kow

A (1:1)

1

1

5030000

111

 

A (1:1)

1

2

4810000

108

 

 

Ratio A, sample 1 Avg. (RPD%)

 

4920000

(4.4%)

109

(2.9%)

45000

A (1:1)

2

1

5060000

91.6

 

A (1:1)

2

2

4780000

90.4

 

 

Ratio A, sample 2 Avg. (RPD%)

 

4920000 (5.8%)

91.0

(1.4%)

54100

 

Ratio A, Average

(RPD%)

 

 

 

49600

(18%)

B (1:2)

1

1

4600000

115

 

B (1:2)

1

2

4570000

101

 

 

Ratio B, sample 1 Avg (RPD%)

 

4580000 (0.54%)

108

(13%)

42500

B (1:2)

2

1

4570000

101

 

B (1:2)

2

2

4670000

99.1

 

 

Ratio B, sample 2 Avg (RPD%)

 

4620000

(2.0%)

99.9

(1.6%)

46200

 

Ratio B, Average

(RPD%)

 

 

 

44400

(8.5%)

C (2:1)

1

1

3430000

81.3

 

C (2:1)

1

2

3560000

73.8

 

 

Ratio C, sample 1 Avg. (RPD%)

 

3490000

(3.9%)

77.6

(9.7%)

45000

C (2:1)

2

1

3210000

84.3

 

C (2:1)

2

2

3060000

73.3

 

 

Ratio C, sample 2 Avg. (RPD%)

 

3130000

(4.9%)

78.8

(14%)

39700

 

Ratio C, Average

(RPD%)

 

 

 

42400

(12%)

 

Overall Average

% RSD (N=6)

 

 

 

45400

(11%)

 

Log Kow

 

 

 

4.7

 

Applicant's summary and conclusion

Conclusions:
Under the conditions of the study (average temperature 23°C), the average measured Kow of MTDID 50667 is 45,400 (11% RSD) which corresponds to a log Kow of 4.7.
Executive summary:

The Partition Coefficient (nOctanol/Water) of MTDID 50667 was determined according to US EPA guidance document OPPTS 830.7550 “Partition Coefficient (nOctanol/Water), Shake Flask Method.

Duplicate test vessels of three different ratios of n-octanol to water (1:1, 2:1, and 1:2) were prepared by adding appropriate amount of solution of MTDID 50667 in n-Octanol to appropriate amount of water. The test vessels were rotated 180° about their transverse axis for 100 times over a period of five minutes to ensure proper mixing of the test system solvents. After rotations, the test vessels were centrifuged for 30 minutes at a setting of 1000 RPM to ensure a visibly clear separation of layers, prior to removing sample analysis aliquots. The octanol aliquot samples were prepared by remove 50 µL of the n-octanol (top layer) and diluted with 40 mL of methanol. Duplicate 50 µL of the methanolic solution was removed and added to analysis vials containing 10 mL of reagent water. After removing the octanol aliquot, the test vessel was inverted slowly to prevent re-mixing of the solvent layers. Duplicate 1.0 mL water aliquots were sampled and dispelled into capped analysis vials containing 9.0 mL of Milli Q water. The samples were analyzed by purge/trap GC/MS.

The average measured Kow of MTDID 50667 at 23 °C is 45,400 (11% RSD) , which corresponds to a log Kow of 4.7.

This is a guideline study conducted under GLP. Therefore, it is considered reliable without restriction (Klimisch 1) and a key study.