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EC number: 204-526-3 | CAS number: 122-18-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
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- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
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- Additional toxicological data

Partition coefficient
Administrative data
Link to relevant study record(s)
- 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.
- 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.
Reference
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 |
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.
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