Pentaerythritol tetrabenzoate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

12.07.2018 - 12.07.2018

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)

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: Pentaerythritol tetrabenzoate
Appearance: off-white solid
Composition: Pentaerythritol tetrabenzoate >96%
CAS No.: 4196-86-5
EINECS-No.: 224-079-8
Molecular formula: C33H28O8
Molecular weight: 552.576 g/mol
Purity: >96%
Homogeneity: homogeneous
Expiry date: Nov. 2018
Storage: Room Temperature (20 ± 5°C)

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

> 6.188 - < 6.19

Temp.:

25 °C

Remarks on result:

other: pH value not reported

Details on results:

Dead time is 1.384 ± 0.001 minutes, with RSD (relative standard deviation) 0.102%.
The RSD of the retention times of the reference items lay all below 0.4 %.

The correlation log k / log POW is good: the coefficient of determination r2 was calculated with 0.993. This value was considered as sufficiently high to use the calibration function for the determination of the log POW of the test item Pentaerythritol tetrabenzoate.
As peak 1 showed a relative area < 5 %, this was considered as a minor peak.
Using the correlation log k / log POW, the log POW of the major component of the test item Pentaerythritol tetrabenzoate was calculated as 6.189 ± 0.001 (mean ± standard deviation).
Therefore, the log POW of the test item Pentaerythritol tetrabenzoate is stated as 6.2.
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 major component of the test item Pentaerythritol tetrabenzoate was calculated as 6.189 ± 0.001 (mean ± standard deviation).
Therefore, the log POW of the test item Pentaerythritol tetrabenzoate is stated as 6.2.

Executive summary:

The partition coefficient of Pentaerythritol tetrabenzoate was determined using a HPLC with a C18 column following OECD test guideline resp. EU A.24. 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. First one injection from the solvent blank methanol/water 75% / 25% (v/v) was made. Then three injections from the reference item mix were measured, 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. With the calibration function log k versus log POW, the corresponding log POW value of the peaks was determined as:

Peak	Mean Retention time [min]	Mean Area [mAU*min]	Relative Area [%]	log Pow ± Standard Deviation
1	6.672	0.725	1.22	4.175 ± 0.001
2	26.752	58.439	98.60	6.189 ± 0.001

These values are the means ± standard deviations of three independent determinations.

As peak 1 showed a relative area < 5%, this was considered a minor peak and was not taken into account in the determination of the log POW of the test item.

Using the correlation log k / log POW, the log POW of the major component of the test item Pentaerythritol tetrabenzoate was calculated as 6.189 ± 0.001 (mean ± standard deviation).

Therefore, the log POW of the test item Pentaerythritol tetrabenzoate is stated as 6.2

Description of key information

The partition coefficient of Pentaerythritol tetrabenzoate was determined using a HPLC with a C18 column following OECD test guideline resp. EU A.24. 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. First one injection from the solvent blank methanol/water 75% / 25% (v/v) was made. Then three injections from the reference item mix were measured, 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 log POW of the major component of the test item Pentaerythritol tetrabenzoate was calculated as 6.189 ± 0.001 (mean ± standard deviation).

Therefore, the log POW of the test item Pentaerythritol tetrabenzoate is stated as 6.2

Key value for chemical safety assessment

Log Kow (Log Pow):

6.2

at the temperature of:

25 °C