Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 223-095-2 | CAS number: 3734-33-6
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:
- other: Experimental result using the OECD guidelines
- Justification for type of information:
- Data is from study report
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Principles of method if other than guideline:
- To determine ocatnol water partition coefficient of chemical Denatonium benzoate (granular) by using HPLC method
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): N-benzyl-2-[(2,6-dimethylphenyl)amino]-N,N-diethyl-2-oxoethanaminium benzoate hydrate
-Common name: Denatonium benzoate
- Molecular formula: C21H29N2O.C7H5O2
- Molecular weight: 446.58 g/mol
- Substance type: organic
- Physical state: Solid - Key result
- Type:
- log Pow
- Partition coefficient:
- 2.2
- Temp.:
- 25 °C
- Remarks on result:
- other: pH details not available
- Conclusions:
- The partition coefficient of test substance Denatonium benzoate (Granules) CAS No. 3734-33-6 was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 2.205± 0.021 at 25°C.
- Executive summary:
The partition Coefficient n-octanol/water of Denatonium benzoate (Granules) CAS No.3734-33-6 was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for Testing of Chemicals. The reference substances were chosen according to structural similarity with the test substance. The reference substances were Acetanilide, Acetophenone, Toluene, Naphthalene, Biphenyl, N butyl benzene, Triphenylamine having Pow value ranging from 1 to 5.7.TheLog Powvalue of Denatonium benzoate (Granules) was determined to be 2.205± 0.021 at 25°C.
Reference
Test substance Denatonium benzoate (Granules) |
K |
Log k |
Log Pow by Calibration Graph |
Mean of Log Pow± S.D. |
|
tR1 |
1.71 |
0.904 |
-0.043 |
2.190 |
2.205± 0.021 |
tR2 |
1.73 |
0.926 |
-0.033 |
2.221 |
|
Description of key information
The partition Coefficient n-octanol/water of Denatonium benzoate (Granules) CAS No.3734-33-6 was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for Testing of Chemicals. The reference substances were chosen according to structural similarity with the test substance. The reference substances were Acetanilide, Acetophenone, Toluene, Naphthalene, Biphenyl, N butyl benzene, Triphenylamine having Pow value ranging from 1 to 5.7.TheLog Powvalue of Denatonium benzoate (Granules) was determined to be 2.205± 0.021at 25°C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.2
- at the temperature of:
- 25 °C
Additional information
Two experimental studies have been conducted for chemical Denatonium Benzoate (CAS no. 3734 -33 -6) for its different forms for partition coefficient Endpoint and their results are summarized below.
First study was the experimental study conducted for granular form of Denatonium Benzoate ( From UERL 2015) and the partition Coefficient n-octanol/water was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for Testing of Chemicals. The reference substances were chosen according to structural similarity with the test substance. The reference substances were Acetanilide, Acetophenone, Toluene, Naphthalene, Biphenyl, N butyl benzene, Triphenylamine having Pow value ranging from 1 to 5.7. TheLog Pow value of Denatonium benzoate (Granules) was determined to be 2.205± 0.021at 25°C
And in another study partition coefficient was determined for powder form of Denatonium benzoate from same source and using same procedure and the Log Pow value of Denatonium benzoate (Powder) was determined to be 2.062 ± 0.009at 25°C indicating that this test chemical is hydrophilic in nature.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
