Reaction mass of Amines, hydrogenated tallow alkyl and azelaic acid and lithium hydroxide

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

09 April 2018 to 10 April 2018

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)

Version / remarks:

2004

Deviations:

not specified

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Lot/batch No.of test material: A0076
- Expiration date of the lot/batch: 2021

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Ambient (15±10°C), protected from light
- Solubility and stability of the test substance in the solvent/vehicle: Not fully soluble in the solvents permitted for use by the OECD 117 guideline.

TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: The sample was added to mobile phase (0.10g sample in 10mL mobile phase) and filtered to 0.45μm. This preparation was performed in duplicate.

Analytical method:

high-performance liquid chromatography

photometric method

Key result

Type:

log Pow

Partition coefficient:

3.21

Remarks on result:

other: weighted average

Details on results:

7 peaks were detected with UV and 1 with RI. The log Pow values range from <0.00 to 5.07, values obtained by UV ranged from 2.66 – 5.07. The weighted average log Pow (obtained via UV) was 3.21 and the majority of peaks (5 out of 8) gave a log Pow >3.0. As detection by refractive index is significantly less sensitive than UV absorbance detection, it is poorly suited to analysis of low concentration analytes, therefore only measurements made by UV-VIS was used to determine the final Log Pow result in this study.

R2 values are 0.983 and 0.987 for UV and RI detectors respectively (validity criteria: R2 > 0.95).

Table 1. Test material results

Sample	Detector	Retention time (mins)		Peak area (%)		k		log k		log Pow
		Run 1	Run 2	Run 1	Run 2	Run 1	Run 2	Run 1	Run 2	Run 1	Run 2
Peak 1	RI	2.960	2.967	100.00	100.00	0.12	0.12	-0.94	-0.93	-2.39	-2.35
Peak 2	UV	2.413	2.427	93.29	90.49	-0.22	-0.22	nc	nc	nc	nc
Peak 3	UV	9.227	9.273	2.05	5.42	1.98	1.99	0.30	0.30	2.66	2.68
Peak 4	UV	12.260	12.280	0.18	0.48	2.95	2.96	0.47	0.47	3.28	3.29
Peak 5	UV	13.120	13.093	0.26	0.33	3.23	3.22	0.51	0.51	3.42	3.42
Peak 6	UV	15.013	14.967	1.55	1.43	3.84	3.83	0.58	0.58	3.69	3.68
Peak 7	UV	16.020	18.433	1.55	0.49	4.17	4.95	0.62	0.69	3.81	4.08
Peak 8	UV	32.387	32.300	1.12	1.36	9.45	9.42	0.98	0.97	5.07	5.07

nc = Not calculated as k is negative (tr < t0)

Table 2. Calibration data

Substance	Retention time (mins)		k		log k		log Pow
Detector	UV	RI	UV	RI	UV	RI
Thiourea	3.100	2.654	-	-	-	-	-
Benzene	6.797	7.030	1.19	1.65	0.08	0.22	2.1
Toluene	9.174	9.420	1.96	2.55	0.29	0.41	2.7
Ethyl benzene	12.254	12.527	2.95	3.72	0.47	0.57	3.2
Propyl benzene	17.657	17.980	4.70	5.78	0.76	0.88	3.7
Butyl benzene	26.464	26.874	7.54	9.13	0.88	0.96	4.6
4,4'-DDT	66.437	67.137	20.43	24.30	1.31	1.39	6.5

The retention times used are the average of 2 values

log Pow results are reported from literature

Conclusions:

The weighted average log Pow (obtained via UV) was 3.21 and the majority of peaks (5 out of 8) gave a log Pow >3.0.

Executive summary:

The octanol/water partition coefficient of the reaction mass of amines, hydrogenated tallow alkyl and azelaic acid and lithium hydroxide was determined by the HPLC method according to OECD Guideline 117. As the test item was not fully soluble in the solvents permitted for use by the OECD 117 guideline, the sample was added to mobile phase (0.10 g sample in 10 mL mobile phase) and filtered to 0.45μm. This preparation was performed in duplicate. The eluate of each solution was then injected onto the HPLC column. Calibration was performed with 7 reference substances and retention times were measured with refractive index (RI) and ultraviolet (UV) detection. Seven peaks were detected with UV and 1 with RI. The log Pow values range from <0.00 to 5.07, values obtained by UV ranged from 2.66 – 5.07. The weighted average log Pow (obtained via UV) was 3.21 and the majority of peaks (5 out of 8) gave a log Pow >3.0. As detection by refractive index is significantly less sensitive than UV absorbance detection, it is poorly suited to analysis of low concentration analytes, therefore only measurements made by UV-VIS was used to determine the final Log Pow result in this study. This study is considered to be reliable without restriction (Klimisch 1) as it is conducted to a guideline method and no deviations are reported.

Description of key information

The weighted average log Pow (obtained via UV) was 3.21 and the majority of peaks (5 out of 8) gave a log Pow >3.0.

Key value for chemical safety assessment

Log Kow (Log Pow):

3.21

Additional information

The octanol/water partition coefficient of the reaction mass of amines, hydrogenated tallow alkyl and azelaic acid and lithium hydroxide was determined by the HPLC method according to OECD Guideline 117. As the test item was not fully soluble in the solvents permitted for use by the OECD 117 guideline, the sample was added to mobile phase (0.10 g sample in 10 mL mobile phase) and filtered to 0.45μm. This preparation was performed in duplicate. The eluate of each solution was then injected onto the HPLC column. Calibration was performed with 7 reference substances and retention times were measured with refractive index (RI) and ultraviolet (UV) detection. Seven peaks were detected with UV and 1 with RI. The log Pow values range from <0.00 to 5.07, values obtained by UV ranged from 2.66 – 5.07. The weighted average log Pow (obtained via UV) was 3.21 and the majority of peaks (5 out of 8) gave a log Pow >3.0. As detection by refractive index is significantly less sensitive than UV absorbance detection, it is poorly suited to analysis of low concentration analytes, therefore only measurements made by UV-VIS was used to determine the final Log Pow result in this study. This study is considered to be reliable without restriction (Klimisch 1) as it is conducted to a guideline method and no deviations are reported.