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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data is from authoritative databases.
Justification for type of information:
Data is from authoritative databases.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Principles of method if other than guideline:
To estimate the octanol water partition coefficient of the test chemical (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride.
GLP compliance:
not specified
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material: 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ilydene) methyl]-2-methyl - benzenamine hydrochloride
- IUPAC name:(4-(4-aminophenyl)(4-imino -cyclohexa-2,5-dienylidene) methyl)-2-methylaniline hydrochloride
- Molecular formula: C20H19N3.ClH
- Molecular weight: 337.852 g/mole
- Smiles notation: C(\c1cc(c(N)cc1)C) (c1ccc(N)cc1) =C1/C =CC(=N)C=C1.Cl
- InChl: 1S/C20H19N3.ClH/c1-13-12-16 (6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12, 21H, 22-23H2,1H3;1H/b20-14-,21-17?;
- Substance type: Organic
- Physical state: Solid
Type:
log Pow
Partition coefficient:
1.36
pH:
12
Remarks on result:
other: - pH12 log Pow = 1.36 (Shake Flask Method)
pH3 log Pow = 1.3 (HPLC method)
pH7 log Pow < 0.5 (HPLC method)
Conclusions:
The partition coefficient(n-octanol/water) of test substance (4-(4-aminophenyl)(4-imino -cyclohexa-2,5-dienylidene) methyl)-2-methylaniline hydrochloride was determined as per the OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method). The Log Pow value was determined to be 1.36.


Executive summary:

Data from various modeling, authoritative databases suggests that the experimental log Pow of (4-(4-aminophenyl)(4-imino -cyclohexa-2,5-dienylidene) methyl) -2-methylaniline hydrochloride performed by shake flask method was determine to be 1.36. This value suggests that (4-(4-aminophenyl)(4-imino -cyclohexa -2,5- dienylidene) methyl)-2-methylaniline hydrochloride is hydrophilic in nature, which is also supported by its low solubility in water.

Description of key information

Based on the available data from experimental study report, the partition Coefficient n-octanol/water of chemical (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride (CAS No. 632-99-5) 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 weighing 4 mg of test item and diluted with Methanol up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.3.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, Acetophenone, Benzophenone, Phenol, 2-Nitrophenol, Nitrobenzene, Naphthalene, n-Butylbenzene, 2,6-Diphenylpyridine having Pow value ranging from 0.5 to 4.9. The Log Pow value of the test chemical (4 -(4 -aminophenyl)(4 -iminocyclohexa-2,5 -dienylidene)methyl)-2 -methylaniline hydrochloride was determined to be 1.632± 0.004 at 25°C. On the basis of this value, the test substance (4 -(4 -aminophenyl)(4 -iminocyclohexa-2,5 -dienylidene)methyl)-2 -methylaniline hydrochloride can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.632
at the temperature of:
25 °C

Additional information

Based on the available data in a key study from experimental study report, the partition Coefficient n-octanol/water of chemical (4 -(4 -aminophenyl)(4 -iminocyclohexa-2,5 -dienylidene)methyl)-2 -methylaniline hydrochloride (CAS No. 632 -99 -5) 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 weighing 4 mg of test item and diluted with Methanol up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.3.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, Acetophenone, Benzophenone, Phenol, 2-Nitrophenol, Nitrobenzene, Naphthalene, n-Butylbenzene, 2,6-Diphenylpyridine having Pow value ranging from 0.5 to 4.9. The Log Pow value of the test chemical (4 -(4 -aminophenyl)(4 -iminocyclohexa-2,5 -dienylidene)methyl)-2 -methylaniline hydrochloride was determined to be 1.632± 0.004 at 25°C.

Additional supporting study from authoritative databases indicates that the partition coefficient (log Pow) value of the substance (4 -(4 -aminophenyl)(4 -iminocyclohexa-2,5

-dienylidene)methyl)-2 -methylaniline hydrochloride by OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method) was determined to be 1.36.

Thus, based on the available information, the logPow valueof the test substance (4 -(4 -aminophenyl)(4 -iminocyclohexa-2,5 -dienylidene)methyl)-2 -methylaniline hydrochloride ranges from 1.36 to 1.632 ± 0.004, respectively.On the basis of logPow value, chemical (4 -(4 -aminophenyl)(4 -iminocyclohexa-2,5 -dienylidene)methyl)-2 -methylaniline hydrochloride can be considered to be hydrophilic in nature.