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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
January 2016 - October 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Source and batch No.of test material: 15-TV10790
- Expiration date of the batch: 30 November 2020
- Purity test date: 08 september 2015

- Storage condition of test material: In refrigerator (2-8°C)

- Treatment of test material prior to testing: No specific handling conditions required
Analytical method:
gas chromatography
Key result
Type:
log Pow
Partition coefficient:
4.4
Temp.:
20 °C
pH:
ca. 6.5
Type:
Pow
Partition coefficient:
23 000
Temp.:
20 °C
pH:
ca. 6.5
Details on results:
1) Calculation method
- Calculation of the Pow: The Pow of the test item was calculated to be 2.5 x 10E3 (log Pow 3.4) using the Rekker calculation method.
- Calculation of the pKa: The test item does not contain any acidic or basic groups.

2) Main study - shake flask method
The analysed concentration of the stock solution was 1.56 g/L. Based on this the nominal quantity of the test item in the test samples was 3.75 mg. The recoveries were determined according to this value.
The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements.
A small response at the retention time of the test item was detected in the pretreated samples from the blank mixture. It was considered not to derive from the blank mixture since a similar response was observed in the chromatograms of the analytical blanks.

The results of the shake flask method are given in Table 1 and Table 2 in "any other information on results including tables"

Table 1: Main study – Pow of the test item

Ratio

n-octanol : water

[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol [g/L]

Water [g/L]

individual

mean

1:1

0.584

0.0000275

2.1 x 10E4

1.1 x 10E4

4.3

6.6

0.576

0.000490

1.2 x 10E4

3.1*

6.5

1:2

0.884

0.0000291

3.0 x 10E4

3.3 x 10E4

4.5

6.3

0.852

0.0000242

3.5 x 10E4

4.5

6.4

2:1

0.340

0.0000188 **

1.8 x 10E4

1.5 x 10E4

4.3

6.6

0.447

0.0000358

1.2 x 10E4

4.1

6.6

Mean

 

2.3 x 10E4

 

4.4

 

Standard deviation

9.2 x 10E4

 

 

 

* Outlier according to the Dixon’s Q-test at 90% confidence level, not taken into account for determination of the mean log Pow.

** Value just outside the validated range but well within the calibrated range and therefore still considered accurate.

Table 2: Recoveries

Ratio

n-octanol : water

[v:v]

Analysed concentration

Recovery [%]

n-octanol [g/L]

Water [g/L]

Total [mg]

1:1

4.21

0.000198

4.21

112

4.15

0.00353

4.15

111

1:2

4.24

0.000280

4.24

113

4.09

0.000232

4.09

109

2:1

3.26

0.0000905

3.26

87

4.29

0.000172

4.29

114

Conclusions:
The Pow and log Pow value of the test item at neutral pH was 2.3 x 10E4 and 4.4, respectively.
Executive summary:

The partition coefficient of 1,2-dichloro-1-[difluoro(trifluoromethoxy)methoxy]-1,2,2-trifluoroethane (CAS 874288-98-9) was determinated using the HPLC method according to the OECD guideline 117 ( 2004) and in compliance with GLP principles.

The shake flask method at neutral pH was applied for the determination of the partition coefficient (Pow) of 1,2-dichloro-1-[difluoro(trifluoromethoxy)methoxy]-1,2,2-trifluoroethane.

The Pow and log Pow value of the test item at neutral pH was 2.3 x 10E4 and 4.4, respectively.

Description of key information

One reliable study ( Klimisch 1) is available. the partition coefficient (Pow) was determined using the shake flask method at neutral pH according to recognized guidelines (EU Method A.8, OECD Guideline 107 and EPA OPPTS 830.7550) and under GLP.

No deviations from the guidelines have been observed during the test.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.4
at the temperature of:
20 °C

Additional information