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Partition coefficient

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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.