(2E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol

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 July 6 to 7, 2004

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: GLP study performed according to OECD Guideline 117 with minor deviations: no certificate of analysis of the test substance; no data on pH of the test solutions

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

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

Deviations:

yes

Remarks:

no certificate of analysis of the test substance; no data on pH of the test solutions

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

yes

Remarks:

no certificate of analysis of the test substance; no data on pH of the test solutions

Principles of method if other than guideline:

Not applicable

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:

4.4

Temp.:

35 °C

Remarks on result:

other: pH not available

Details on results:

- Partition coefficient, estimated with KOWWIN software (Syracuse Research Corporation, Syracuse, USA) = 5.14
- Partition coefficient, measured with reverse phase HPLC = 4.4
- See table 2 for more data

Table 2: Partition coefficient determination by reverse-phase HPLC 

 

Chemical	log Pow	tR1	tR2	tRm	k	log k
Test substance
RADJANOL SUPER	4.4	11.388	11.392	11.390	5.6511	0.7521
Reference substances
Thiourea		1.71	1.71	1.71
Aniline	0.9	2.62	2.61	2.61	0.526	-0.279
Methyl benzoate	2.1	3.83	3.83	3.83	1.238	0.093
Benzophenone	3.2	5.63	5.64	5.64	2.291	0.360
Naphthalene	3.6	6.61	6.82	6.72	2.923	0.466
1,2,4-trichlorobenzene	4.2	11.06	11.08	11.07	5.463	0.737
n-Butylbenzene	4.6	14.06	14.09	14.07	7.216	0.858
Triphenylamine	5.7	23.96	24.03	23.99	13.009	1.114

* The determination was performed at 35 °C (temperature of the column), but the value obtained above can be considered to represent the value at an unspecified, probably ambient temperature.

Conclusions:

The partition coefficient, log Pow, was determined to be 4.4 at 35 °C using reverse-phase HPLC.

Executive summary:

A GLP study was conducted to determine the partition coefficient according to OECD Guideline 117, reverse-phase HPLC method. Acetonitrile/water mixture, 6:4 (v/v), was used as the mobile phase. Partition coefficient, estimated with KOWWIN software (Syracuse Research Corporation, Syracuse, USA) was 5.14.

 

The partition coefficient was determined to be 4.4 at 35 °C.

Description of key information

Partition coefficient (OECD 117): Reverse phase HPLC, log Pow = 4.4 at 35°C.

Key value for chemical safety assessment

Log Kow (Log Pow):

4.4

at the temperature of:

35 °C

Additional information

This experimental value was measured in a GLP study performed according to OECD Guideline 117 with minor deviations. Therefore a reliability of 2 is assigned. This value is confirmed by another measurement in the same range given in an oldest study and can be retained as key value for chemical safety assessment.