(1'R,2R)-2-Methyl-4-(2',2',3'-tri-nal and methylcyclopent-3'-en-1'-yl)-4-pent-enal

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

29-12-1994 to 16-04-1995

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Guideline study performed under GLP. All relevant validity criteria were met.

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Qualifier:

equivalent or similar to guideline

Guideline:

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

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

inspected: January 1994 ; signature: March 1994

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

4.93

Temp.:

30 °C

pH:

ca. 7

Remarks on result:

other: mean log Pow; (n=2)

HPLC method

The mean void time (t0) was determined to be 2.802 minutes.

The results of the HPLC method are given in the Table 3. The calibration curves of the log k’ of the reference substances as function of log Pow had a regression line represented by the equations:

Calibration: log k’ = 0.290 × log Pow + -0.819 (r = 0.994, n = 8)

 

Table 2. Calibration data

Standard	Retention Time (min)			Capacity Factor (k')	Log10 k'	Log10 Pow
	Injection 1	Injection 2	Mean
Benzyl Alcohol	3.551	3.547	3.549	0.267	-0.573	1.1
Benzonitrile	3.965	3.960	3.963	0.414	-0.383	1.6
Benzene	4.873	4.867	4.870	0.738	-0.132	2.1
Toluene	5.985	5.977	5.981	1.135	0.055	2.7
Naphthalene	6.957	6.946	6.952	1.481	0.171	3.6
Phenanthrene	11.348	11.323	11.336	3.046	0.484	4.5
Triphenylamine	22.511	22.457	22.484	7.024	0.847	5.7
DDT	28.062	28.007	28.035	9.005	0.954	6.2

 

Table 3. Test item determination

Injection	Retention Time (min)	Capacity Factor (k')	Log10 k'	Log10 Pow	Mean Log10 Pow
1	14.264	4.091	0.612	4.93	4.93
2	14.242	4.083	0.611	4.93

Overall log10 Pow: 4.93

Conclusions:

The partition coefficient of the test item was determined to be log Pow = 4.93 at 30°C and ca. pH 7.0

Executive summary:

The n-octanol/water partition coefficient was determined using the HPLC method within EU Method A.8 in accordance with GLP. The test was performed with a mobile phase of 75% methanol : 25% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with variable wavelength detector. Calibration was performed using eight reference items with known log POW values (given by the guidelines). The dead time of the HPLC system was determined with thiourea. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. One partition coefficient value was derived for the chromatographic resolved test item signal. A mean value was calculated from these individual log Pow values. The partition coefficient of the test item was determined to be in the log Pow range: 4.93 at a mean temperature 30°C and approximately neutral pH.

Description of key information

log Pow = 4.93 at 30 °C and pH 7.3, EU Method A.8 - HPLC Method, 1995

Key value for chemical safety assessment

Log Kow (Log Pow):

4.93

at the temperature of:

30 °C

Additional information

Key study : EU Method A.8, 1995 : The n-octanol/water partition coefficient was determined using the HPLC method within EU Method A.8 in accordance with GLP. The test was performed with a mobile phase of 75% methanol : 25% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with variable wavelength detector. Calibration was performed using eight reference items with known log POW values (given by the guidelines). The dead time of the HPLC system was determined with thiourea. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. One partition coefficient value was derived for the chromatographic resolved test item signal. A mean value was calculated from these individual log Pow values. The partition coefficient of the test item was determined to be in the log Pow range: 4.93 at a mean temperature 30°C and approximately neutral pH.