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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
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
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
4.64
Temp.:
25 °C
pH:
6.2
Remarks on result:
other: test chemical is hydrophobic nature

Table 1:

Referencesubstance

LogPow

Rt1

Rt2

Rt3

MeanRt±S.D.

k

Logk

Formamide

NA

0.977

0.922

0.922

0.940 ±0.002

0

0

4-Acetylpyridine

0.5

1.076

1.077

NA

1.0765±0.001

0.1448

-0.8391

Acetophenone

1.7

1.354

1.353

NA

1.3535±0.001

0.4394

-0.3571

Benzophenone

3.2

1.974

1.979

NA

1.9765±0.004

1.1019

0.0421

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

Benzene

2.1

1.771

1.775

NA

1.773±0.003

0.886

-0.0526

Biphenyl

4

2.822

2.841

NA

2.8315±0.013

2.011

0.3034

Methylbenzoate

2.1

1.552

1.553

NA

1.5525±0.001

0.651

-0.1864

BenzylBenzoate

4

2.465

2.471

NA

2.468±0.004

1.6246

0.2107

1,4-Dichlorobenzene

3.4

2.57

2.572

NA

2.571±0.001

1.734

0.239

1,2,4-Trichlorobenzene

4.2

3.502

3.492

NA

3.497±0.007

2.719

0.4344

Chlorobenzene

2.8

2.024

2.03

NA

2.027±0.004

1.155

0.0626

Bromobenzene

3

2.144

2.151

NA

2.1475±0.005

1.2838

0.1085

2,3-Dichloroaniline

2.8

1.619

1.629

NA

1.624±0.007

0.7271

-0.1384

Acetanilide

1

1.081

1.082

NA

1.0815±0.001

0.1501

-0.8236

2-Nitrophenol

1.8

1.366

1.369

NA

1.3675±0.002

0.4543

-0.3427

Nitrobenzene

1.9

1.454

1.458

NA

1.456±0.003

0.5484

-0.2609

2,6-Dichlorobenzonitrile

2.6

1.709

1.705

NA

1.707±0.003

0.8153

-0.0887

Diphenylamine

3.4

2.113

2.112

NA

2.1125±0.001

1.2466

0.0957

Cinnamylalcohol

1.9

1.219

1.221

NA

1.22±0.001

0.2974

-0.5267

4-Methylbenzylalcohol

1.6

1.103

1.101

NA

1.102±0.001

0.1719

-0.7647

Benzylalcohol

1.1

1.129

1.127

NA

1.128±0.001

0.1996

-0.6998

Phenoxyaceticacid

1.4

0.884

0.883

NA

0.8835±0.001

-0.0604

-1.2187

CinnamicAcid

2.1

1.018

1.015

NA

1.0165±0.002

0.081

-1.0915

3-Methylbenzoicacid

2.4

1.03

1.03

NA

1.03±0.000

0.0953

-1.0209

Dodecanoicacid

4.2

3.001

2.845

NA

2.923±0.110

2.1085

0.324

Toluene

2.7

2.103

2.104

NA

2.1035±0.001

1.237

0.0924

Ethylbenzene

3.2

2.519

2.527

NA

2.523±0.006

1.6831

0.2261

n-Butylbenzene

4.6

4.454

4.463

NA

4.4585±0.006

3.741

0.573

Naphthalene

3.6

2.388

2.393

NA

2.3905±0.004

1.5422

0.1881

Diphenylether

4.2

2.706

2.728

NA

2.717±0.016

1.889

0.2762

Allylphenylether

2.9

1.982

1.987

NA

1.9845±0.004

1.1104

0.0455

DDT

6.5

8.425

8.427

NA

8.426±0.001

7.96

0.9009

Table 2:

Test substance

K

Log k

Log Pow

by Generalized Calibration Graph

 

Mean of Log Pow ± S.D.

 

Rt1

 

5.986

5.366

0.730

4.638

4.640 ± 0.002

 

Rt2

 

6.005

5.386

0.731

4.642

 

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 4.640 ± 0.002 dimensionless at 25°C.
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. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared.

The reference substances were 4-Acetylpyridine, Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl

Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, Acetanilide, 2-Nitrophenol, Nitrobenzene, 2,6-

Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, 3-Methylbenzoic acid,

Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, DDT were chosen having log Pow range from

0.5 to 6.5

The Log Pow value was determined to be 4.640 ± 0.002 dimensionless at 25°C.

Description of key information

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 4.640 ± 0.002 dimensionless at 25°C.

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. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared.

The reference substances were 4-Acetylpyridine, Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl

Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, Acetanilide, 2-Nitrophenol, Nitrobenzene, 2,6-

Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, 3-Methylbenzoic acid,

Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, DDT were chosen having log Pow range from

0.5 to 6.5

The Log Pow value was determined to be 4.640 ± 0.002 dimensionless at 25°C.