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EC number: 204-541-5 | CAS number: 122-40-7
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:
- Data is from experimental study performed using standard OECD Guideline.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Principles of method if other than guideline:
- The partition Coefficient n-octanol/water of 2-benzylideneheptanal (CAS No. 122-40-7) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals.
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): (2E)-2-(phenylmethylidene)heptanal
- Common name: 2-benzylideneheptanal
- Molecular formula: C14H18O
- Molecular weight: 202.2952 g/mol
- Smiles notation: c1(\C=C(\CCCCC)C=O)ccccc1
- InChl: 1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-
- Substance type: Organic
- Physical state: Liquid
- Physical Appearance: colorless liquid
- Storage Conditions: Ambient Temp (23 to 27 °C) - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.498
- Temp.:
- 25 °C
- pH:
- 6.2
- Remarks on result:
- other: Log Pow value reported as 2.498 ± 0.003
- Details on results:
- The Partition coefficient (Pow) of the 2-benzylideneheptanal (CAS No. 122-40-7)was found to be 2.498 ± 0.003 at 25°C.
- Conclusions:
- The partition coefficient(n-octanol/water) of test substance 2-benzylideneheptanal (CAS No. 122-40-7)was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 2.498 ± 0.003 at 25°C.
- Executive summary:
The partition Coefficient n-octanol/water of 2-benzylideneheptanal(CAS No.122-40-7) 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 functional similarity with the test substance and calibration graph was prepared . The reference substances were Acetophenone, Benzophenone, Phenol, Benzene, 2,6-Diphenylpyridine, 4-Acetylpyridine, 2-Nitrophenol, Nitrobenzene, Naphthalene having Pow value ranging from 0.5 to 4.9 The Log Pow value was determined to be 2.498 ± 0.003 at 25°C.
Reference
Table 1: Results of test substance
Test substance |
K |
Log k |
Log Pow by Generalized Calibration Graph |
Mean of Log Pow± S.D. |
|
tR1 |
1.826 |
1.031 |
0.013 |
2.495 |
2.498 ± 0.003
|
tR2 |
1.829 |
1.035 |
0.015 |
2.5 |
|
Description of key information
The partition Coefficient n-octanol/water of 2-benzylideneheptanal(CAS No.122-40-7) 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 functional similarity with the test substance and calibration graph was prepared . The reference substances were Acetophenone, Benzophenone, Phenol, Benzene, 2,6-Diphenylpyridine, 4-Acetylpyridine, 2-Nitrophenol, Nitrobenzene, Naphthalene having Pow value ranging from 0.5 to 4.9 The Log Pow value was determined to be 2.498 ± 0.003 at 25°C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.498
- at the temperature of:
- 25 °C
Additional information
The partition Coefficient n-octanol/water of 2-benzylideneheptanal(CAS No.122-40-7) 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 functional similarity with the test substance and calibration graph was prepared . The reference substances were Acetophenone, Benzophenone, Phenol, Benzene, 2,6-Diphenylpyridine, 4-Acetylpyridine, 2-Nitrophenol, Nitrobenzene, Naphthalene having Pow value ranging from 0.5 to 4.9 The Log Pow value was determined to be 2.498 ± 0.003 at 25°C.
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