Reaction mass of 1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]ethyl]-N,N-dimethyl- & chloride

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 OECD Guideline.

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 chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined by the Reverse Phase High Performance Liquid Chromatography 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 : Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride- Molecular formula : C35H46ClN5O4- Molecular weight : 636.232 g/mol- Smiles notation : C(CCOC(\C(=C\c1ccc(cc1)N(CC)CC)C#N)=O)[N+](C)(C)CCOC(\C(=C\c1ccc(cc1)N(CC)CC)C#N)=O.[ClH-]- InChl : 1S/C35H46N5O4.ClH/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4;/h12-19,24-25H,7-11,20-23H2,1-6H3;1H/q+1;/p-1/b30-24+,31-25+;- Substance type: Organic- Physical state: Liquid

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

1.592

Temp.:

25 °C

pH:

5.3

Remarks on result:

other: Log Pow value reported as 1.5924 ± 0.002

Details on results:

The Partition coefficient (Pow) of the Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined to be 1.5924 ± 0.002 at 25°C

Conclusions:

The partition coefficient(n-octanol/water) of test substance Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 1.5924 ± 0.002 at 25°C.

Executive summary:

The partition Coefficient n-octanol/water of chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 472 mg/l(calculated according to its density). The pH of test substance was 5.3. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Toluene, Ethylbenzene, Naphthalene, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value of the test chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined to be 1.5924 ± 0.002 at 25°C. On the basis of this value, the test substance Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride can be considered to be hydrophilic in nature.

Description of key information

The partition Coefficient n-octanol/water of chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 472 mg/l(calculated according to its density). The pH of test substance was 5.3. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Toluene, Ethylbenzene, Naphthalene, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value of the test chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined to be 1.5924 ± 0.002 at 25°C. On the basis of this value, the test substance Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):

1.592

at the temperature of:

25 °C

Additional information

The partition Coefficient n-octanol/water of chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 472 mg/l(calculated according to its density). The pH of test substance was 5.3. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Toluene, Ethylbenzene, Naphthalene, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value of the test chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined to be 1.5924 ± 0.002 at 25°C. On the basis of this value, the test substance Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride can be considered to be hydrophilic in nature.