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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 OECD Guideline.
Qualifier:
according to
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 Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate 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 the test material (IUPAC name): Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate- Molecular weight: 515.7375- Molecular formula: C33H45N3O2- Smiles: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)CC.CC(=O)[O-]- Inchl: 1S/C31H42N3.C2H4O2/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;1-2(3)4/h13-24H,7-12H2,1-6H3;1H3,(H,3,4)/q+1;/p-1- Substance type: Organic- Physical state: Solid & liquid- Batch No.: KCP/FS/07/18- Physical Appearance: greenish lustrous liquid- Stability: Stable in recommended storage conditions- Storage Conditions: Ambient Temp (23 to 27 °C)
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.959
Temp.:
25 °C
pH:
8.7
Remarks on result:
other: Log Pow value reported as 1.959 ± 0.004
Details on results:
The Partition coefficient (Pow) of the Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate was determined to be 1.959 ± 0.004 at 25°C

Table 1: Results of test substance

Test substance

K

Log k

Log Pow

by Generalized Calibration Graph

Mean of Log Pow± S.D.

tR1

1.274

0.355

-0.450

1.956

1.959± 0.004

 

tR2

1.276

0.357

-0.447

1.962

Conclusions:
The partition coefficient(n-octanol/water) of test substance Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 1.959 ± 0.004 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of chemical Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate 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 447.6 mg/l. The pH of test substance was 8.7. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, 4 -Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenoxyacetic acid, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, Toluene, 2,6-Dichlorobenzonitrile, Chlorobenzene, 2,3-Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4 -Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT, having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate was determined to be 1.959 ± 0.004 at 25°C. On the basis of this value, the test substance Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate can be considered to be hydrophilic in nature.

Description of key information

The partition Coefficient n-octanol/water of chemical Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate 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 447.6 mg/l. The pH of test substance was 8.7. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, 4 -Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenoxyacetic acid, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, Toluene, 2,6-Dichlorobenzonitrile, Chlorobenzene, 2,3-Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4 -Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT, having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate was determined to be 1.959 ± 0.004 at 25°C. On the basis of this value, the test substance Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.959
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of chemical Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate 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 447.6 mg/l. The pH of test substance was 8.7. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, 4 -Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenoxyacetic acid, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, Toluene, 2,6-Dichlorobenzonitrile, Chlorobenzene, 2,3-Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4 -Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT, having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate was determined to be 1.959 ± 0.004 at 25°C. On the basis of this value, the test substance Reaction mass of Methylium, tris[4-​(diethylamino)​phenyl]​-​ & acetate can be considered to be hydrophilic in nature.