1,3-Dioxole, 2,2,4-trifluoro-5-(trifluoromethoxy)

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From 22 December 2015 to 12 December 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

2008

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Version / remarks:

1996

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

3

Temp.:

35 °C

Remarks on result:

other: minor peak representing 6% of the total test item area

Key result

Type:

log Pow

Partition coefficient:

3.6

Temp.:

35 °C

Remarks on result:

other: major peak representing 94% of the total test item

Preliminary estimation:

The Pow of the test item was calculated to be 7.41 (log Pow 0.87).

No pKa value for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 -14 were calculated.

So the HPLC estimation method was use at neutral pH.

HPLC estimation method:

The reference subtances used were: formamide (to determine the dead time of the HPLC colmun), 2 -Butanone, Nitrobenzene, Toluene, 1,2,4 -Trichlorobenzene, Dibenzyl and 4,4'-DDT.

Two peaks were observed for the test item.

The results of the HPLC method are given in the table below:

Substance	Tr assay 1 [min]	Tr assay 2 [min]	Mean Tr	Log Pow	Pow	Area %
Formamide (t0)	0.690	0.733	0.712
2-Butanone	0.837	0.790		0.3
Nitrobenzene	1.175	1.130		1.9
Toluene	1.875	1.820		2.7
1,2,4 -Trichlorobenzene	3.745	3.671		4.2
Dibenzyl	5.418	5.335		4.8
4,4'-DDT	14.134	14.127		6.5
Test item major peak	1.745	1.747	1.746	3.0	9.4 x 10^2	5.9
Test item minor peak	2.351	2.349	2.350	3.6	3.6 x 10^3	94

Conclusions:

The log Kow of the test item is between 3.0 (minor peak in the HPLC) and 3.6 (major peak in the HPLC) at a neutral pH

Executive summary:

The partition coefficent of the test item was determined with the HPLC method accroding to recognized guidelines and GLP (OECD Guideline 117,EU Method A.8 and EPA OPPTS 830.7570).

No deviation from the guideline was observed during the study

Two peaks were observed for the test item in the HPLC method.

The log Kow of the test item is between 3.0 (minor peak in the HPLC, corresponding at 5% of the test item total area) and 3.6 (major peak in the HPLC, coresponding at 94% of the test item toal area) at a neutral pH

Description of key information

The partition coefficent of the test item was determined with the HPLC method according to recognized guidelines and GLP (OECD Guideline 117,EU Method A.8 and EPA OPPTS 830.7570).

No deviation from the guideline was observed during the study

Key value for chemical safety assessment

Log Kow (Log Pow):

3.6

at the temperature of:

20 °C

Additional information

Two peaks were observed for the test item in the HPLC method.

The log Kow of the test item is between 3.0 (minor peak in the HPLC, corresponding at 6% of the test item total area) and 3.6 (major peak in the HPLC, corresponding at 94% of the test item total area) at a neutral pH.

The key value for the test item' partition coefficient choose was the value obtained for the major peak. Indeed, this one represent approximately 95% of the test item itself.

Even if the test was performed at 35°C (temperature of the HPLC column), the log Pow value(s) obtained are considered to be equal to the value at 20°C. Indeed, no mention is made in the guidelines of the temperature at which the reference substance’s log Pow values were determined. Futhermore, partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.