Cyclohexanone, peroxide

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2014

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:

yes

Remarks:

The test- and reference substances were dissolved in methanol instead of an organic solvent – water mixture.

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:

EC name: 1-hydroperoxycyclohexyl 1-hydroxycyclohexyl peroxide
Chemical name: Cyclohexanone peroxide
Trade name: Trigonox 113
CAS: 12262-58-7
Batch/Lot no.: 1305426766
Purity: 32.5% cyclohexanone peroxide
43.5% dimethyl phthalate
14.0% diacetone alcohol
Composition: see CoA
Appearance: Colorless clear liquid
Expiry date: June 1, 2015
Storage: approx. 5°C

Key result

Type:

log Pow

Partition coefficient:

1.2

Temp.:

29 °C

Remarks on result:

other: pH not noted

Retention times test substance and 2 main components

Substance	Average retention time (min)
Test substance	1.90 – 2.64 – 3.27
Dimethyl phthalate	3.34
Diacetone alcohol	1.92

 

Data retention time and corresponding log k, log K_owdata

Substance	log Kow theor.	Average net retention time (min)	Average log k
Thiourea		0
Aniline	0.9	0.87	-0.23
Phenol	1.5	1.15	-0.11
Methyl benzoate	2.1	4.19	0.45
Bromobenzene	3.0	12.35	0.92
Naphthalene	3.6	18.21	1.09
Fluoranthene	5.1	32.09	1.33
Cyclohexanone peroxide		1.15	-0.11

Conclusions:

The test substance contained several components of which cyclohexanone peroxide is considered as active substance. The 2 other main components present are dimethyl phthalate and diacetone alcohol. The retention times of pure substances of these 2 components were determined and compared with the retention times, determined for the test substance. By this it was possible to indicate the correct retention time of cyclohexanone peroxide in the test substance. With these results the average retention time of 2.64 min. could be assigned to the active component of the test substance, cyclohexanone peroxide.
In the test, the average measured Log Kow value for the test substance was calculated with the retention time from two injections, using the calibration plot of Log k versus Log Kow of the selected reference substances. The average measured Log Kow value for the test substance, as determined from the test, was 1.2. The test substance had a Kow of 1.4E+01.

Executive summary:

The purpose of this study was to determine the partition coefficient (n-octanol/water) of the test substance using the high performance liquid chromatography (HPLC) method, complying with the OECD Guideline No. 117.

In the test, the average measured Log K_owvalue for the test substance was calculated with the retention time from two injections, using the calibration plot of Log k versus Log K_owof the selected reference substances. The average measured Log K_owvalue for the test substance,as determined from the test, was 1.2. The test substance had a K_owof 1.4E+01.

Description of key information

The purpose of this study was to determine the partition coefficient (n-octanol/water) of the test substance using the high performance liquid chromatography (HPLC) method, complying with the OECD Guideline No. 117.

In the test, the average measured Log K_owvalue for the test substance was calculated with the retention time from two injections, usingthe calibration plot of Log k versus Log K_owof the selected reference substances. Theaverage measured Log K_owvalue for the test substance,as determined from the test, was 1.2.

Key value for chemical safety assessment

Log Kow (Log Pow):

1.2

at the temperature of:

29 °C