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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 test guidelines
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 test chemical benzyl(hexadecyl)dimethylazanium chloride (Cetalkonium chloride) (CAS No. 122-18-9) was determined by the Reverse Phase High Performance Liquid Chromatographic 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 (IUPAC name): benzyl(hexadecyl)dimethylazanium chloride
- Common name: Cetalkonium chloride
- Molecular formula: C25H46NCl
- Molecular weight: 396.098 g/mol
- Smiles notation: c1(C[N+](CCCCCCCCCCCCCCCC)(C)C)ccccc1.[ClH-]
- InChl: 1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Solid powder
- Batch No./ Lot no.: 218BBN0003
- Physical Appearance: white solid
- Purity: 99.7%
- Storage Conditions: 1. Ambient Temp (23 to 27 °C) √ (Store in a cool place. Keep containers tightly closed in a dry and well ventilated place)

Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
3.022
Temp.:
25 °C
pH:
5.8
Remarks on result:
other: LogKow was reported to be 3.022± 0.009
Details on results:
The Partition coefficient (Pow) of the benzyl(hexadecyl)dimethylazanium chloride (Cetalkonium chloride) (CAS No. 122-18-9) was determined to be 3.022± 0.009 at 25°C.

Table:

Test substance

K

LogK

Log Pow by Generalized Calibration Graph

Mean of logPow ± S.D

Tr1

2.108

1.243

0.094

3.028

3.022 ± 0.009

Tr2

2.097

1.231

0.090

3.016

Conclusions:
The partition coefficient(n-octanol/water) of test substance benzyl(hexadecyl)dimethylazanium chloride (Cetalkonium chloride) (CAS No. 122-18-9) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 3.022 ± 0.009 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of chemical benzyl(hexadecyl)dimethylazanium chloride (Cetalkonium chloride) (CAS No. 122 -18 -9) 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 Acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.8. The reference substances were chosen according to functionally similarity with the test substance and calibration graph 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 benzyl(hexadecyl)dimethylazanium chloride was determined to be 3.022 ± 0.009 at 25°C. Based on the experimental value, chemical benzyl(hexadecyl)dimethylazanium chloride can be considered to be hydrophilic in nature.

Description of key information

The partition Coefficient n-octanol/water of chemical benzyl(hexadecyl)dimethylazanium chloride (Cetalkonium chloride) (CAS No. 122 -18 -9) 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 Acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.8. The reference substances were chosen according to functionally similarity with the test substance and calibration graph 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 benzyl(hexadecyl)dimethylazanium chloride was determined to be 3.022 ± 0.009 at 25°C. Based on the experimental value, chemical benzyl(hexadecyl)dimethylazanium chloride can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.022
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 benzyl(hexadecyl)dimethylazanium chloride (Cetalkonium chloride) (CAS No. 122 -18 -9) 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 Acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.8. The reference substances were chosen according to functionally similarity with the test substance and calibration graph 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 benzyl(hexadecyl)dimethylazanium chloride was determined to be 3.022 ± 0.009 at 25°C.

In an another supporting study from peer reviewed journal,octanol water partition coefficient of the test substance benzyl(hexadecyl)dimethylazanium chloride (cetylbenzyldimethylammonium chloride (HBDMAC)) (CAS no. 122 -18 -9) was using theshake-flask method.The study was performed using 25 mL water-saturated octanol and 1L of octanol-saturated, double distilled water. The mixtures were shaken for 6 hours and allowed to settle for 24 hours prior to their use. The test chemical benzyl(hexadecyl)dimethylazanium chloride was dissolved in the octanol-saturated water, the water-saturated octanol added and shaken for6hours. After settling for 18 hours, the aqueous phase was analysed for test chemical benzyl(hexadecyl)dimethylazanium chloride.The partition coefficient (log Pow) value of the substance benzyl(hexadecyl)dimethylazanium chloride was determined to be 3.62.

Thus, on the basis of available information, the logKow value of the chemical benzyl(hexadecyl)dimethylazanium chloride was determined to be ranges from 3.022 to 3.62, respectively. On the basis of this value, chemical benzyl(hexadecyl)dimethylazanium chloride can be considered to be hydrophilic in nature.