Reaction mass of Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl- & acetate

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:

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.