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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 Reaction mass of Methanaminium, N-​[4-​[[4-​(dimethylamino)​phenyl]​phenylmethylene]​-​2,​5-​cyclohexadien-​1-​ylidene]​-​N-​methyl-​ & acetate by HPLC method
GLP compliance:
not specified
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material: Reaction mass of Methanaminium, N-​[4-​[[4-​(dimethylamino)​phenyl]​phenylmethylene]​-​2,​5-​cyclohexadien-​1-​ylidene]​-​N-​methyl-​ & acetate- Molecular formula: C25H28N2O2- Molecular weight: 388.508 g/mole- Smiles : [N+](=C1/C=CC(\C=C1)=C(\c1ccccc1)c1ccc(cc1)N(C)C)(\C)C.C(C)(=O)[O-]- Inchl: 1S/C23H25N2.C2H4O2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;1-2(3)4/h5-17H,1-4H3;1H3,(H,3,4)/q+1;/p-1- Substance type: Organic- Physical state: maroon lustrous liquid
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.898
Temp.:
25 °C
Remarks on result:
other: test chemical is hydrophilic nature

Reference substance

LogPow

Rt1

Rt2

Rt3

Mean Rt ± S.D.

k

Log k

Formamide

NA

0.977

0.922

0.922

0.94

0

0

Phenol

1.5

1.15

1.149

NA

1.1495

0.2224

-0.6529

Benzene

2.1

1.771

1.775

NA

1.773

0.886

-0.0526

2-Nitrophenol

1.8

1.366

1.369

NA

1.3675

0.4543

-0.3427

Nitrobenzene

1.9

1.454

1.458

NA

1.456

0.5484

-0.2609

Diphenylamine

3.4

2.113

2.112

NA

2.1125

1.2466

0.0957

Dodecanoic acid

4.2

3.001

2.845

NA

2.923

2.1085

0.324

Test substance

K

Log k

Log Pow by Calibration Graph

Mean of Log Pow±S.D

Rt1

1.356

0.442

-0.355

1.898

1.898 ± 0.000

 

Rt2

1.356

0.442

-0.355

1.898

Conclusions:
The partition coefficient (n-octanol/water) of Reaction mass of Methanaminium, N-​[4-​[[4-​(dimethylamino)​phenyl]​phenylmethylene]​-​2,​5-​cyclohexadien-​1-​ylidene]​-​N-​methyl-​ & acetate was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 1.898 dimensionless at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of Reaction mass of Methanaminium, N-​[4-​[[4-​(dimethylamino)​phenyl]​phenylmethylene]​-​2,​5-​cyclohexadien-​1-​ylidene]​-​N-​methyl-​ & acetate 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 Phenol, Benzene, 2-Nitrophenol, Nitrobenzene, Diphenylamine, Dodecanoic acid, having Pow value ranging from 1.5 to 4.2. The Log Pow value of test chemical was determined to be 1.898 dimensionless at 25°C.This value indicates that the substance is hydrophilic in nature.

Description of key information

The partition Coefficient n-octanol/water of Reaction mass of Methanaminium, N-​[4-​[[4-​(dimethylamino)​phenyl]​phenylmethylene]​-​2,​5-​cyclohexadien-​1-​ylidene]​-​N-​methyl-​ & acetate 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 Phenol, Benzene, 2-Nitrophenol, Nitrobenzene, Diphenylamine, Dodecanoic acid, having Pow value ranging from 1.5 to 4.2. The Log Pow value of test chemical was determined to be 1.898 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):
1.898
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of Reaction mass of Methanaminium, N-​[4-​[[4-​(dimethylamino)​phenyl]​phenylmethylene]​-​2,​5-​cyclohexadien-​1-​ylidene]​-​N-​methyl-​ & acetate 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 Phenol, Benzene, 2-Nitrophenol, Nitrobenzene, Diphenylamine, Dodecanoic acid, having Pow value ranging from 1.5 to 4.2. The Log Pow value of test chemical was determined to be 1.898 dimensionless at 25°C.This value indicates that the substance is very hydrophilic in nature.