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EC number: 207-924-5 | CAS number: 501-52-0
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 reports
- 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 3-phenylpropionic acid(CAS No.501-52-0) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name of the test chemical: 3-phenylpropanoic acid
Molecular weight: 150.176 g/mol
Molecular formula: C9H10O2
SMILES: c1(CCC(O)=O)ccccc1
Substance type: Organic
Physical State: Solid - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.153
- Temp.:
- 25 °C
- pH:
- 5.12
- Remarks on result:
- other: no additional details mentioned
- Conclusions:
- The partition coefficient(n-octanol/water) of test substance 3-phenylpropionic acid (CAS No. 501-52-0)was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 1.1533 ± 0.0035 at 25°C.
- Executive summary:
The partition Coefficient n-octanol/water of 3-phenylpropionic acid(CAS No.501-52-0) 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 group similarity with the test substance and calibration graph was prepared. The reference substances were benzene, biphenyl, 4-Acetylpyridine, toluene, ethylbenzene, n-butylbenzene, naphthalene and dodecanoic acid having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.1533 ± 0.0035 at 25°C.
Reference
Test substance |
K |
LogK |
Log Pow by Generalized Calibration Graph |
Mean of logPow ± S.D |
|
Tr1 |
1.21 |
0.2868 |
-0.5424 |
1.1484 |
1.1533 ± 0.0035 |
Tr2 |
1.211 |
0.2879 |
-0.5408 |
1.1533 |
|
Description of key information
The partition Coefficient n-octanol/water of 3-phenylpropionic acid(CAS No.501-52-0) 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 group similarity with the test substance and calibration graph was prepared. The reference substances were benzene, biphenyl, 4-Acetylpyridine, toluene, ethylbenzene, n-butylbenzene, naphthalene and dodecanoic acid having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.1533 ± 0.0035 at 25°C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.153
- at the temperature of:
- 25 °C
Additional information
The partition Coefficient n-octanol/water of 3-phenylpropionic acid(CAS No.501-52-0) 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 group similarity with the test substance and calibration graph was prepared. The reference substances were benzene, biphenyl, 4-Acetylpyridine, toluene, ethylbenzene, n-butylbenzene, naphthalene and dodecanoic acid having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.1533 ± 0.0035 at 25°C.
The experimental octanol - water partition coefficient of 3-phenylpropionic acid was determined using Shake – flask method. The study was performed at ambient temperature (i.e 25 deg C).The aqueous phase was analyzed using Absorption spectroscopy. The experimental logKOW value for 3-phenylpropionic acid was determined to be 1.84 at 25 deg C.Also data from handbooks and authoritative databases suggest that the experimental logPow of 3-phenylpropanoic acid was 1.84.
The estimated logPow of 3-phenylpropanoic acid was 2.29.
Based on these values,3-phenylpropanoic acid can be considered to be hydrophillic in nature.
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