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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:
Experimental test result performed using standard test guidelines
Qualifier:
according to
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
Specific details on test material used for the study:
- Name of test material: (1,1-Dimethylethyl)-4-methoxyphenol
- Common name: Tert-butyl-4-methoxyphenol
- Molecular formula: C11H16O2
- Molecular weight: 181.2533 g/mol
- Smiles notation: [*]C(C)(C)C.COc1ccc(O)cc1
- InChI: 1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
- Substance type: Organic
- Physical state: Solid
- Physical Appearance: White to pale yellow solid with a waxy appearance
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
2.82
Temp.:
25 °C
Remarks on result:
other: test chemical is hydrophilic nature

Table 1:

Reference substance

Log Pow

tR1

tR2

tR3

MeantR± S.D.

k

Log k

Formamide

-

0.897

0.899

0.9

 

0.898±0.001

-

-

Methoxy phenol

1.3

1.219

1.222

-

1.220±0.002

0.359

-0.444

phenol

1.5

1.279

1.278

-

1.278±0.0007

0.423

-0.3729

benzene

2.1

1.501

1.504

-

1.502±0.002

0.673

-0.171

Toluene

2.7

2.685

2.69

-

2.687±0.003

1.992

0.299

Ethyl benzene

3.2

3.61

3.599

-

3.604±0.007

3.01

0.478

Diphenyl ether

4.2

4.366

4.378

 

4.372±0.008

3.868

0.5875

n butyl Benzene

 

4.6

7.963

7.966

 

7.964±0.002

7.864

0.895

Table 2:

Test substance

k

Log k

Log Pow

by Calibration Graph

Mean of Log Pow± S.D.

tR1

2.297

1.560

0.1931

2.828

2.8245±0.0028

tR2

2.29

1.550

0.1903

2.824

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 2.82 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 Methoxy phenol, Phenol, Benzene, Toluene, Ethyl benzene, Diphenyl ether, n butyl benzene having Pow value ranging from 1.3 to 4.6 .The Log Pow value was determined to be 3.82 dimensionless at 25°C.

This value indicates that the substance is very hydrophilic in nature.

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 were Methoxy phenol, Phenol, Benzene, Toluene, Ethyl benzene, Diphenyl ether, n butyl benzene having Pow value ranging from 1.3 to 4.6 .The Log Pow value was determined to be 3.82 dimensionless at 25°C.

This value indicates that the substance is very hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.82
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 Methoxy phenol, Phenol, Benzene, Toluene, Ethyl benzene, Diphenyl ether, n butyl benzene having Pow value ranging from 1.3 to 4.6 .The Log Pow value was determined to be 3.82 dimensionless at 25°C.

This value indicates that the substance is very hydrophilic in nature.