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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:
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 : 12H-phthaloperin-12-one
- Common name : C.I. Solvent Orange 60
- Molecular formula : C18H10N2O
- Molecular weight : 270.29 g/mol
- Smiles notation : O=C1N2c3c4c(cccc4N=C2c2ccccc12)ccc3
- InChl : 1S/C18H10N2O/c21-18-13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(16(11)14)20(17)18/h1-10H
- Substance type : Organic
- Physical state : Solid
- Batch No./ Lot no.: 20120720
- Physical Appearance: orange powder
- Stability: Stable in recommended storage conditions
- Storage Conditions: 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:
3.966
Temp.:
25 °C
pH:
5.1
Remarks on result:
other: LogKow was reported to be 3.966 ± 0.001.
Details on results:
The Partition coefficient (Pow) of the test chemical was determined to be 3.966 ± 0.001 at 25°C

Table 1:

Reference substance

Log Pow

Rt1

Rt2

Rt3

Mean Rt±S.D.

k

Logk

Formamide

NA

0.977

0.922

0.922

0.94±0.032

0

0

4-Acetylpyridine

0.5

1.076

1.077

NA

1.0765±0.001

0.1448

-0.8391

Benzene

2.1

1.771

1.775

NA

1.773±0.003

0.886

-0.0526

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

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

Table: 2

Test chemical

K

LogK

Log Pow by Generalized Calibration Graph

Mean of logPow ± S.D

Tr1

3.500

2.722

0.435

3.965

3.966 ± 0.001

Tr2

3.503

2.725

0.435

3.967

 

 

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 3.966 ± 0.001 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. 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 5.1. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared . The reference substances were 4-Acetylpyridine, Benzene, Toluene, Ethylbenzene, Naphthalene, Biphenyl, having Pow value ranging from 0.5 to 4.

The Log Pow value of the test chemical was determined to be 3.966 ± 0.000 dimensionless at 25°C.

Description of key 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 5.1. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 4-Acetylpyridine, Benzene, Toluene, Ethylbenzene, Naphthalene, Biphenyl, having Pow value ranging from 0.5 to 4.

The Log Pow value of the test chemical was determined to be 3.966 ± 0.000 dimensionless at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.966
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 5.1. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 4-Acetylpyridine, Benzene, Toluene, Ethylbenzene, Naphthalene, Biphenyl, having Pow value ranging from 0.5 to 4.

The Log Pow value of the test chemical was determined to be 3.966 ± 0.000 dimensionless at 25°C.