[(2,4-dibromophenoxy)methyl]oxirane

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Jan - Jun. 2017

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)

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

GLP compliance:

no

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: CG272
- Expiration date of the lot/batch: 11. July 2018
- Purity test date: not stated

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: room temperature
- Stability under test conditions: not stated
- Solubility and stability of the test substance in the solvent/vehicle: not applicable
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium: not applicable

TREATMENT OF TEST MATERIAL PRIOR TO TESTING
none

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

ca. 3.518

Temp.:

25 °C

pH:

>= 6 - <= 7

Details on results:

The correlation log K/Log POW is good: the coefficient of determination r2 was calculated
with 0.9946. This value was considered as sufficiently high to use the calibration function
for the determination of the log POW of the test substance DENACOL EX-147.
The determined value of 3.518 lies within ± 1 unit of the theoretical estimation (3.39), as
can be expected when using QSAR software.
No observations were made which might cause doubts concerning the validity of the study
outcome.

Conclusions:

Using the correlation log K / log POW, the log POW of the test substance DENACOL EX-147 was calculated as 3.518 ± 0.000 (mean ± standard deviation).

Executive summary:

The study was performed using a HPLC with a C18 column. Seven reference substances

with different retention times and thiourea for the determination of the dead time were used

to produce a calibration curve, since retention time on hydrophobic columns and POW are

correlated. The reference substances were chosen based on the results of the pre-test.

One vial was filled with the reference substance mix and one vial with the test substance

solution. The vials were analysed using the HPLC with the program described below. First

one injection from the solvent blank methanol/water 75/25 (v/v) was made. Then three injections

were measured from the reference substance mix, three injections from the test

substance and again three injections from the reference substance mix.

For each reference substance, the capacity factor k was calculated from the retention time

of thiourea and the retention time of the respective reference substance.

A calibration function (log k versus log POW, linear fit) was determined using the literature

values for POW of the reference substances and the retention times in the six determinations.

The chromatogram of the test substance gave one major and one minor peak. With the

calibration function log k versus log POW, the corresponding log POW of the major peak was

determined with: 3.518 ± 0.000 (mean ± standard deviation)

As peak 2 showed a relative area < 5 %, it was considered as minor peak.

Although area is not necessarily correlated to absolute concentration if a UV detector is

used, it is assumed that the test substance consists mainly of the peak 1.

Using the correlation log K / log POW, the log POW of the test substance DENACOL EX-147

was calculated as 3.518 ± 0.000 (mean ± standard deviation).

Description of key information

one valid study available, using the HPLC method

Key value for chemical safety assessment

Log Kow (Log Pow):

3.518

at the temperature of:

25 °C

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