bis(diethylamino)-N,N-diethylmethaniminium chloride

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

18 November 2005 to 23 November 2005

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

GLP compliance:

yes

Remarks:

OECD GLP

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

Pow

Partition coefficient:

0.001

Temp.:

23.4 °C

pH:

>= 6 - <= 7

Key result

Type:

log Pow

Partition coefficient:

-2.9

Temp.:

23.4 °C

pH:

>= 6 - <= 7

Details on results:

The partition coefficient was measured at 3 different Octanol / Water ratios in duplicate. Values for the partition coefficient were from 0.0012 to 0.0014; with a mean value of 0.0013; with log Kow between –2.86 and –2.92 and a mean value of – 2.90. The six log Kow values fall within a range of ± 0.3 units, in agreement with the OECD 107 Test Guideline.
Mass balance shows that most of the studied compound is in the aqueous layer, mean of 99.01 %, a result in agreement with its high solubility in water.
The pH in all aqueous layers was found to be between 6 - 7, and the ambient temperature during the experiment was from 23.3 to 23.5 °C.

Conclusions:

Under the conditions of this study the partition coefficient, log Kow, was determined to be -2.90 at 23.4 °C, pH 6-7.

Executive summary:

The octanol/water partitiion coefficient was investigated in accordance with the standardised guidelines OECD 107, under GLP conditions. 

The octanol/water partition coefficient (Kow) is defined as the ratio of a chemical's concentration in the octanol phase to its concentration in the aqueous phase of a two-phase octanol/water system.

Partition coefficient was measured at three different Octanol/Water ratios in duplicate. Values for the partition coefficient range from 0.0012 to 0.0014; with a mean value of 0.0013; log Kow values are between –2.92 and –2.86 with a mean value of –2.90. The six log Kow values fall within a range of ± 0.3 units.

Mass balance shows that most of the test material was in the aqueous layer (mean of 99.01 %), a result in agreement with its high solubility in water.

Under the conditions of this study the partition coefficient, log Kow, was determined to be -2.90 at 23.4 °C, pH 6-7.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

December 19, 2003 to January 13, 2004

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)

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:

5.3

Temp.:

27 °C

Remarks on result:

other: pH not reported

The t0 was determined to be 1.830 minutes with a mean value of both measurements (1.833 and 1.827 minutes). The mean values of the retention times, k’ values, log k’ values, and log Pow values are summaried in the Table below.

The log Pow values calculated individually for each duplicate injection were identical for each peak of the reference substances and test material.  

Calculated log P_ow values for the partition coefficient test (n-octanol/water) with HEG-CL Catalyst.

Substance	tr^1	k’	log k’	log Pow^2
Reference Substance
Benzyl alcohol	2.290	2.292	-0.5988	1.1
Toluene	3.650	3.655	-0.0018	2.7
p-dichlorobenzene	4.390	4.398	0.1465	3.4
1,2,4-Trichlorobenzene	6.007	6.022	0.3592	4.2
Fluoranthene	7.401	7.426	0.4845	4.7
Bibenzyl	8.199	8.230	0.5427	4.8
Triphenylamine	13.675	13.739	0.8123	5.7
2,4-DDT	19.593	19.683	0.9882	6.2
Test material
Peak 1	10.939	10.945	0.6972	5.3

¹  Mean value of the retention times of the two reference substance or test substance chromatograms.

²  Reference substance log P_ow values according to the OECD guideline.

 

Chromatographic peak areas from the partition coefficient test (n‑octanol/water) with test material

	Area
Mean Retention Time	Replicate 1	Replicate 2	Mean
10.942	128.76134	128.88110	128.82122

 

Conclusions:

Under the conditions of this study, the partition coefficient (log Pow) of the test material was determined to be 5.3.

Executive summary:

The n-octanol/water coefficient (Pow) of the test material was investigated in accordance with the standardised guidelines OECD 117, under GLP conditions using an HPLC method.

A preliminary test was conducted to provide an estimation of the run time to be used during the definitive test. This was accomplished by injecting a mixture of the reference substances in the HPLC system and recording the chromatogram for 30 minutes. Thereafter, the solutions were injected in the following sequence: the mixture of reference substances, a blank (acetonitrile diluted 1:10 with the mobile phase), the formamide solution, the test solution (in duplicate), a blank (acetonitrile), the mixture of reference substances (reference substances were also injected separately during method validation), and the formamide solution. The run time for all solutions was established at 30 minutes.

Under the conditions of this study, the partition coefficient (log Pow) of the test material was determined to be 5.3, whicn represented peak number 1 (mean retention time: 10.942). 

 

Description of key information

Carter, T. (2005)

Under the conditions of this study the partition coefficient, log Kow, was determined to be -2.90 at 23.4 °C, pH 6-7.

 

Ward et al. (2004)

Under the conditions of this study, the partition coefficient (log Pow) of the test material was determined to be 5.3. 

Key value for chemical safety assessment

Log Kow (Log Pow):

5.3

at the temperature of:

27 °C

Additional information

Carter, T. (2005)

The octanol/water partitiion coefficient was investigated in accordance with the standardised guidelines OECD 107, under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

The octanol/water partition coefficient (Kow) is defined as the ratio of a chemical's concentration in the octanol phase to its concentration in the aqueous phase of a two-phase octanol/water system.

Partition coefficient was measured at three different Octanol/Water ratios in duplicate. Values for the partition coefficient range from 0.0012 to 0.0014; with a mean value of 0.0013; log Kow values are between –2.92 and –2.86 with a mean value of –2.90. The six log Kow values fall within a range of ± 0.3 units.

Mass balance shows that most of the test material was in the aqueous layer (mean of 99.01 %), a result in agreement with its high solubility in water.

Under the conditions of this study the partition coefficient, log Kow, was determined to be -2.90 at 23.4 °C, pH 6-7.

 

Ward et al. (2004)

The n-octanol/water coefficient (Pow) of the test material was investigated in accordance with the standardised guidelines OECD 117, under GLP conditions using an HPLC method. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

A preliminary test was conducted to provide an estimation of the run time to be used during the definitive test. This was accomplished by injecting a mixture of the reference substances in the HPLC system and recording the chromatogram for 30 minutes. Thereafter, the solutions were injected in the following sequence: the mixture of reference substances, a blank (acetonitrile diluted 1:10 with the mobile phase), the formamide solution, the test solution (in duplicate), a blank (acetonitrile), the mixture of reference substances (reference substances were also injected separately during method validation), and the formamide solution. The run time for all solutions was established at 30 minutes.

Under the conditions of this study, the partition coefficient (log Pow) of the test material was determined to be 5.3, whicn represented peak number 1 (mean retention time: 10.942).