6-sec-butylquinoline

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

1st June 2018 to 29th November 2018

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:

Version of 13 April 2004

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Name: 6-sec-butylquinoline
- Purity by GLC: > 99.2%
- Lot number: 6SBQ5/2017
- Molecular formula: C13H15N
- Molecular weight: 185.26955 g/mol

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

>= 3.6 - <= 3.7

Temp.:

25 °C

Remarks on result:

other: pH not provided in the study report

Conclusions:

The correlation log k / log POW is good: the coefficient of determination r2 was calculated with 0.9511. This value was considered as sufficiently high to use the calibration function for the determination of the log POW of the test item 6-sec-butylquinoline.
The chromatogram of the test item gave two peaks. Using the correlation log k / log Pow, the corresponding log POW of the test item 6-sec-butylquinoline was calculated as 3.574 ± 0.001 – 3.734 ± 0.001 (mean ± standard deviation).
Therefore, the log Pow of the test item is stated as 3.6 – 3.7 at a temperature of 25°± 0.5°C.

Executive summary:

The study was performed using a HPLC with a C18 column. Seven reference items 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 cor-related. The reference items were chosen based on the results of the pre-test.

One vial was filled with the reference item mix and one vial with the test item 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 item mix, three injections from the test item and again three injections from the reference item mix.

For each reference item, the capacity factor k was calculated from the retention time of thiourea and the retention time of the respective reference item.

A calibration function (log k versus log POW, linear fit) was determined using the literature values for POW of the reference items and the retention times in the six determinations.

The chromatogram of the test item gave two peaks. Using the correlation log k / log Pow, the corresponding log POW of the test item 6-sec-butylquinoline was calculated as 3.574 ± 0.001 – 3.734 ± 0.001 (mean ± standard deviation).

Therefore, the log Pow of the test item 6-sec-butylquinoline is stated as 3.6 – 3.7 at a tem-perature of 25 ± 0.5 °C.

Description of key information

The chromatogram of the test item gave two peaks. Using the correlation log k / log Pow, the corresponding log POW of the test item 6-sec-butylquinoline was calculated as 3.574 ± 0.001 – 3.734 ± 0.001 (mean ± standard deviation).

Therefore, the log Pow of the test item is stated as 3.6 – 3.7 at a temperature of 25°± 0.5°C.

Key value for chemical safety assessment

Log Kow (Log Pow):

3.6

at the temperature of:

25 °C