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EC number: 203-119-8 | CAS number: 103-52-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Experimental test result performed using standard test guidelines
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Principles of method if other than guideline:
- To determine octanol water partition coefficient of test chemical by HPLC method
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.48
- Temp.:
- 25 °C
- pH:
- 7.73
- Remarks on result:
- other: test chemical is hydrophilic nature
- Conclusions:
- The partition coefficient (n-octanol/water) of test substance was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 2.4898 ± 0.001 dimensionless at 25°C.
- Executive summary:
The partition Coefficient n-octanol/water of test chmeical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were acetophenone, benzophenone, phenol, benzene, methyl benzoate, 2,6-Diphenylpyridine, 4-Acetylpyridine, 2-nitrophenol, nitrobenzene and naphthalene were chosen having Pow value ranging from 0.5 to 4.9.
The Log Pow value was determined to be 2.4898 ± 0.001 dimensionless at 25°C.
This value indicates that the substance is hydrophilic in nature.
Reference
Table: 1
Reference substance |
Log Pow |
Rt1 |
Rt2 |
Rt3 |
Mean Rt ± S.D. |
k |
Log k
|
Formamide |
NA |
0.897 |
0.899 |
0.9 |
0.8987±0.0015 |
0 |
0 |
Acetophenone |
1.7 |
1.45 |
1.46 |
NA |
1.455±0.0071 |
0.455 |
-0.342 |
Benzophenone |
3.2 |
2.448 |
2.393 |
NA |
2.4205±0.0389 |
1.695 |
0.2292 |
Phenol |
1.5 |
1.279 |
1.278 |
NA |
1.2785±0.0007 |
0.4237 |
-0.3729 |
Benzene |
2.1 |
1.501 |
1.504 |
NA |
1.5025±0.0021 |
0.6731 |
-0.1719 |
Methylbenzoate |
2.1 |
1.759 |
1.754 |
NA |
1.7565±0.0035 |
0.956 |
-0.0195 |
2,6 Diphenylpyridine |
4.9 |
6.987 |
7.005 |
NA |
6.996±0.0127 |
6.79 |
0.8319 |
4-Acetylpyridine |
0.5 |
1.129 |
1.13 |
NA |
1.1295±0.0007 |
0.2577 |
-0.5889 |
2-Nitrophenol |
1.8 |
1.502 |
1.511 |
NA |
1.5065±0.0064 |
0.6776 |
-0.169 |
Nitrobenzene |
1.9 |
1.567 |
1.564 |
NA |
1.539±0.0021 |
0.7138 |
-0.1464 |
Naphthalene |
3.6 |
3.263 |
3.278 |
NA |
3.2705±0.0106 |
2.641 |
0.4218 |
Table 2:
Test substance |
K |
Log k |
Log Pow by Generalized Calibration Graph
|
Mean of Log Pow ± S.D.
|
|
Rt1 |
1.844 |
1.0519 |
0.0220 |
2.4904
|
2.4898±0.001
|
Rt2 |
1.843 |
1.0507 |
0.0215 |
2.4891
|
|
Description of key information
The partition Coefficient n-octanol/water of test chmeical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances wereacetophenone, benzophenone, phenol, benzene, methyl benzoate, 2,6-Diphenylpyridine, 4-Acetylpyridine, 2-nitrophenol, nitrobenzene and naphthalene were chosen having Pow value ranging from 0.5 to 4.9.
The Log Pow value was determined to be 2.4898 ± 0.001dimensionless at 25°C.
This value indicates that the substance is hydrophilic in nature.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.49
- at the temperature of:
- 25 °C
Additional information
The partition Coefficient n-octanol/water of test chmeical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were acetophenone, benzophenone, phenol, benzene, methyl benzoate, 2,6-Diphenylpyridine, 4-Acetylpyridine, 2-nitrophenol, nitrobenzene and naphthalene were chosen having Pow value ranging from 0.5 to 4.9.
The Log Pow value was determined to be 2.4898 ± 0.001dimensionless at 25°C.
Further, data from peer reviewed articles, modelling and authoritative data suggests that the estimated logPow of test chemical was 3.55 dimensionless.
These values indicate that the substance is hydrophilic in nature.
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