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Partition coefficient

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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 reports
Qualifier:
according to
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 Isopentyl Benzoate(CAS No.94-46-2) 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 test material (as cited in study report): Isopentyl Benzoate
- Molecular formula: C12 H16 O2
- Molecular weight : 192.256 g/mol
- Smiles notation: c1(C(OCCC(C)C)=O)ccccc1
- InChl : 1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- Substance type: organic
- Physical state: Liquid
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
4.272
Temp.:
25 °C
pH:
6.51
Remarks on result:
other: no additional details mentioned

Test substance

K

LogK

Log Pow by Generalized Calibration Graph

Mean of logPow ± S.D

Tr1

3.781

3.0211

0.4802

4.2689

4.2719± 0.0043

Tr2

3.794

3.0349

0.4821

4.2749

Conclusions:
The partition coefficient(n-octanol/water) of test substance Isopentyl Benzoate (CAS No. 94-46-2)was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 4.2719 ± 0.0043 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of Isopentyl Benzoate(CAS No.94-46-2) 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 benzene, biphenyl, methyl benzoate, benzyl benzoate, 4-acetylpyridine, toluene, ethylbenzene, n-butylbenzene and naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 4.2719 ± 0.0043 at 25°C.

Description of key information

The partition Coefficient n-octanol/water of Isopentyl Benzoate(CAS No.94-46-2) 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 benzene, biphenyl, methyl benzoate, benzyl benzoate, 4-acetylpyridine, toluene, ethylbenzene, n-butylbenzene and naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 4.2719 ± 0.0043 at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.272
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of Isopentyl Benzoate(CAS No.94-46-2) 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 benzene, biphenyl, methyl benzoate, benzyl benzoate, 4-acetylpyridine, toluene, ethylbenzene, n-butylbenzene and naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 4.2719 ± 0.0043 at 25°C.

The experimental octanol - water partition coefficient of isopentyl benzoate was determined using HPLC method. The experimental logKOW value for isopentyl benzoate was determined to be 4.15

Both the experimental values indicate that isopentyl benzoate is hydrophobic in nature.