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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 902-537-4 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Calculation by EPI Suite KOWWIN v1.67 for CAS nr 67-48-1 (choline chloride, smiles CN(CL)(C)(C)CCO)
Data source
Reference
- Reference Type:
- other: Calculations
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The partition coeffcient was predicted based on QSAR (KOWWIN v 1.67)
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Choline chloride
- EC Number:
- 200-655-4
- EC Name:
- Choline chloride
- Cas Number:
- 67-48-1
- Molecular formula:
- C5H14NO.Cl
- IUPAC Name:
- 2-hydroxy-N,N,N-trimethylethanaminium chloride
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -5.155
- Remarks on result:
- other: Log Pow predicted by QSAR (KOWWIN v1.67). Temperature and pH were not measured.
- Details on results:
- Log Kow(version 1.67 estimate): -5.16
SMILES : CN(CL)(C)(C)CCO
CHEM : Choline chloride
MOL FOR: C5 H14 CL1 N1 O1
MOL WT : 139.63
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086
Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000
Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = -5.1554
Applicant's summary and conclusion
- Conclusions:
- The estimated value for Log Kow for the test item is based on Kowwin (v1.67) calculations of choline chloride: -5.1554.
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.
