4-methoxyphenylacetic acid

Partition coefficient

Link to relevant study record(s)

Reference

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 report.

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 4-methoxyphenylacetic acid(CAS No.104-01-8) was determined by the Reverse Phase High Performance
Liquid Chromatographic method according to OECD Guideline No. 117.

GLP compliance:

not specified

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Name of test material (as cited in study report):4 methoxy phenylacetic acid (MPAA)
- lot/batch No.of test material: L142811602
- Expiration date of the lot/batch: 01-01-21
- Purity : 99.33%
- Molecular formula : C9H10O3
- Molecular weight : 166.175g/mol
- Smiles notation: c1(ccc(OC)cc1)CC(O)=O
- InChl : 1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H, 6H2, 1H3, (H,10,11)
- Substance type: Organic
- Physical state: Solid

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: 1. Ambient Temp (23 to 27°C) (Keep container tightly closed in a dry & well-ventilated place. Store in cool
place. Do not expose to air, light & moisture.)
- Stability under test conditions: Stable in recommended storage conditions
- Solubility and stability of the test substance in the solvent/vehicle: No data
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium: No data

OTHER SPECIFICS:
Precautions : Wear respiratory protection. Avoid contact with skin and eyes. Avoid dust formation. Avoid breathing dust, fume, vapours, mist, spray or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Use
only in a chemical fume hood.

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

1.295

Temp.:

25 °C

Remarks on result:

other: log Pow = 1.2952 ± 0.0045

Details on results:

The Partition coefficient (Pow) of the 4-methoxyphenylacetic acid (CAS No. 104-01-8) was found to be 1.2952 ± 0.0045 at 25°C.

Conclusions:

The partition coefficient(n-octanol/water) of test substance 4-methoxyphenylacetic acid (CAS No. 104-01-8) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was found to be 1.2952 ± 0.0045 at 25°C.

Executive summary:

The partition Coefficient n-octanol/water of 4-methoxyphenylacetic acid(CAS No.104-01-8) 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, phenoxyacetic acid, dodecanoic acid, toluene, ethylbenzene, n-butylbenzene, naphthalene and allyl phenyl ether having Pow value ranging from 0.5 to 4.6.The Log Pow value was found to be 1.2952 ± 0.0045 at 25°C. Based on this value, it can be concluded that 4 -methoxyphenylacetic acid is hydrophillic in nature.

Description of key information

The partition coefficient(n-octanol/water) of test substance 4-methoxyphenylacetic acid (CAS No. 104-01-8) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was found to be 1.2952 ± 0.0045 at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):

1.295

at the temperature of:

25 °C

Additional information

The partition Coefficient n-octanol/water of 4-methoxyphenylacetic acid(CAS No.104-01-8) 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, phenoxyacetic acid, dodecanoic acid, toluene, ethylbenzene, n-butylbenzene, naphthalene and allyl phenyl ether having Pow value ranging from 0.5 to 4.6. The Log Pow value was found to be 1.2952 ± 0.0045 at 25°C. Based on this value, it can be concluded that 4 -methoxyphenylacetic acid is hydrophillic in nature.

 

Other supporting studies from handbooks and authoritative databases suggests that the experimental octanol-water partition coefficient of 4-methoxy phenylacetic acid was determined to be 1.42.

 

KOWWIN v1.68 was used to estimate the octanol-water partition coefficient of 4-Methoxy phenylaceticacid. The estimated octanol water partition coefficient of 4-methoxyphenylacetic acid was 1.51.

Based on the experimental and estimated values, 4 -methoxyphenylacetic acid can be considered hydrophillic in nature which is also supported by its water solubility.

 

As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of Log Pow as 1.2952 ± 0.0045 at 25°C, indicating that 4 -methoxyphenylacetic acid is hydrophillic in nature., thus considered as key study for the chemical safety assessment.