12H-phthaloperin-12-one

Partition coefficient

Link to relevant study record(s)

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.