Reaction mass of tridecanal and 2-methyldodecanal and pentadecanal and 2-methyltetradecanal

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Study initiation date: 24 June 2009 Study completion date: 28 October 2009

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed according to relevant guideline compliant with GLP

Qualifier:

according to guideline

Guideline:

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

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

>= 6.1 - <= 7.1

Temp.:

25 °C

pH:

7.5

Details on results:

The test item is a mixture of several components. For these mixtures which result in an unresolved band, upper and lower limits of log Pow are determined.

Summary of the results of the HPLC measurements of the reference compounds and the test item:

Sample no.^1)	t_R1 [min]	t_R2 min]	t_R [min]	k'	log k'(x)	log Pow (y)
0	1.18	1.18	1.18	--	--	--
1	1.55	1.55	1.55	0.314	-0.503	1.7^2)
2	2.05	2.04	2.05	0.737	-0.133	3.2^2)
3	3.45	3.45	3.45	1.924	0.284	4.1^3)
4	25.75	25.75	25.75	20.822	1.319	7.9^4)
5	7.90	7.90	7.90	5.695	0.755	6.5^2)
6	4.28	4.28	4.28	2.627	0.419	4.6^2)
Lower limit of log       Pow
Test item	8.29			6.025	0.780	6.13^5)
Test item		8.29		6.025	0.780	6.13^5)
Mean value
Upper limit of log Pow:
Test item	14.93			11.653	1.066	7.11^5)
Test item		14.93		11.653	1.066	7.11^5)
Mean value

1) For the names of the reference compounds see table section "Any other information on materials and methods incl. tables"

2) Results from the OECD guideline for the testing of chemicals No. 117: "Partition Coefficient (n-octanol/water), HPLC method" (13 April 2004).

3) Results from: M. Harnisch et al.: J. Chromatogr. 282, 315-333 (1983).

4) Results from: W. Klein et al.: Chemosphere Vol. 17 No. 2, 361-386 (1988).

5) Interpolated from linearized function log Pow = f(log k' ) of the calibration data:

y = 3.4483 * x + 3.4362, correlation coefficient r = 0.9911

The test item is a mixture of several components. For these mixtures which result in an unresolved band, upper and lower limits of log Pow are determined. The log Pow-values of the test item replicates fall within a range of ± 0.1 units, thus the test is satisfactory.

Conclusions:

Partition coefficient n-octanol / water (Pow): Pow = 1.26* 10^6 to 1.26 * 10^7 / log Pow = 6.1 to 7.1
(upper and lower limits of the test item mixture)

Executive summary:

The partition coefficient n-octanol / water (Pow) of the test item was determined compliant with GLP according to OECD guideline no. 117 [adopted on 13 April 2004] and EU test method A.8 [Directive 92/69/EEC, Official Journal L 383 A 1992] with the HPLC method.

Partition coefficient n-octanol / water (Pow): Pow = 1.26 *10^6 to 1.26 *10^7 / log Pow = 6.1 to 7.1 (upper and lower limits of the test item mixture).

Description of key information

Partition coefficient n-octanol / water (Pow) (OECD 117 / EU A.8):  
Pow = 1.26 *10^6 to 1.26 *10^7
log Pow = 6.1 to 7.1
(upper and lower limits of the test item mixture)

Key value for chemical safety assessment

Log Kow (Log Pow):

6.6

at the temperature of:

25 °C

Additional information

The partition coefficient n-octanol / water (Pow) of the test item was determined compliant with GLP according to OECD guideline no. 117 [adopted on 13 April 2004] and EU test method A.8 [Directive 92/69/EEC, Official Journal L 383 A 1992] with the HPLC method. A mobile phase 4:1 (v/v, i.e. 80/20) methanol-water was used successfully to shift the applicability of the method to the more hydrophobic range. This option for modification is provided for in OECD 117. The good correlation coefficient between log K and log Pow of 0.9911 confirms the applicability of the modified method to log Pow values up to 7.9.

Partition coefficient n-octanol / water (Pow): Pow = 1.26 *10^6 to 1.26 *10^7 / log Pow = 6.1 to 7.1 (upper and lower limits of the test item mixture). The geometric mean Pow (arithmetic mean of log-values) is used for chemical safety assessment: log Pow 6.6