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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:
The partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic 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 : Zinc distearate
- Molecular formula: C36H70O4Zn
- Molecular weight: 632.335 g/mol
- SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]
- InChI: 1S/2C18H36O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
- Substance type: Organic
- Physical state: Solid
- Batch No./ Lot no.: L216551704
- Physical Appearance: Fine white amorphous powder
- Purity: 11.10%(as zinc)
- Stability: Stable in recommended storage conditions
- Storage Conditions: 1. Ambient Temp (23 to 27 °C) √ (Store in a cool place. Keep containers tightly closed in a dry and well ventilated place)
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
4.64
Temp.:
25 °C
Remarks on result:
other: LogKow was reported to be 4.640 ± 0.002
Details on results:
The Partition coefficient (Pow) of the test chemical was determined to be 4.640 ± 0.002 at 25°C.

Table 1:

Reference substance

Log Pow

Rt1

Rt2

Rt3

Mean Rt ± S.D.

k

Log k

 

Formamide

NA

0.977

0.922

0.922

0.94±0.002

0

0

4-Acetylpyridine

0.5

1.076

1.077

NA

1.0765±0.001

0.1448

-0.8391

Acetanilide

1

1.081

1.082

NA

1.0815±0.001

0.1501

-0.8236

Benzylalcohol

1.1

1.129

1.127

NA

1.128±0.001

0.1996

-0.6998

4-Methoxyphenol

1.3

1.108

1.107

NA

1.1075±0.001

0.1778

-0.7501

Phenol

1.5

1.15

1.149

NA

1.1495±0.001

0.2224

-0.6529

2,3-Dichloroaniline

2.8

1.619

1.629

NA

1.624±0.007

0.7271

-0.1384

Diphenylamine

3.4

2.113

2.112

NA

2.1125±0.001

1.2466

0.0957

Naphthalene

3.6

2.388

2.393

NA

2.3905±0.004

1.5422

0.1881

Biphenyl

4

2.822

2.841

NA

2.8315±0.013

2.011

0.3034

BenzylBenzoate

4

2.465

2.471

NA

2.468±0.004

1.6246

0.2107

Dodecanoicacid

4.2

3.001

2.845

NA

2.923±0.110

2.1085

0.324

Diphenylether

4.2

2.706

2.728

NA

2.717±0.016

1.889

0.2762

n-Butylbenzene

4.6

4.454

4.463

NA

4.4585±0.006

3.741

0.573

DDT

6.5

8.425

8.427

NA

8.426±0.001

7.96

0.9009

Table 2

Test substance

K

LogK

Log Pow by Generalized Calibration Graph

Mean of logPow ± S.D

Tr1

3.638

2.869

0.458

4.639

4.640± 0.002

Tr2

3.644

2.875

0.459

4.641

Conclusions:
The partition coefficient(n-octanol/water) of test chemical was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 4.640 ± 0.002 at 25°C.On the basis of this value, test substance can be considered to be hydrophobic in nature.
Executive summary:

The partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 7.4.The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substance 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenol, 2,3-Dichloroaniline, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT having Pow value ranging from 0.5 to 6.5. The Log Pow value of the test substance was determined to be 4.640 ± 0.002 dimensionless at 25°C. On the basis of this value, test substance can be considered to be hydrophobic in nature.

Description of key information

The partition coefficient(n-octanol/water) of test chemical was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 4.640 ± 0.002 at 25°C.On the basis of this value, test substance can be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.64
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 7.4.The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substance 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenol, 2,3-Dichloroaniline, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT having Pow value ranging from 0.5 to 6.5. The Log Pow value of the test substance was determined to be 4.640 ± 0.002 dimensionless at 25°C. On the basis of this value, test substance can be considered to be hydrophobic in nature.