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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 213-063-6 | CAS number: 921-03-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: calculated data, internationally accepted method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
- Principles of method if other than guideline:
- The calculation was performed using KOWWIN v.1.67 (U.S. Environmental Protection Agency) on a personal computer running Windows XP. The structure is entered into KOWWIN by SMILES notations. KOWWIN uses a "fragment constant" methodology to predict log KOW. For a complete description of KOWWIN's methodology see W.M. Meylan and P.H. Howard, "Atom/Fragment Contribution Method for Estimating Octanol-Water Partition Coefficients", Journal of Pharmaceutical Sciences, Vol. 84, No. 1, January 1995, p. 83 - 91.
- GLP compliance:
- no
- Type of method:
- other: calculation program
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,1,3-trichloroacetone
- EC Number:
- 213-063-6
- EC Name:
- 1,1,3-trichloroacetone
- Cas Number:
- 921-03-9
- Molecular formula:
- C3H3Cl3O
- IUPAC Name:
- 1,1,3-trichloropropan-2-one
- Details on test material:
- n.a.
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 0.45
- Details on results:
- The calculation program does not indicate any temperature or pH.
Any other information on results incl. tables
CHEM : 1,1,3-Trichloroacetone
MOL FOR: C3 H3 CL3 O1
MOL WT : 161.42
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 3 | -CL [chlorine, aliphatic attach] | 0.3102 | 0.9306
Frag | 1 | -C(=O)- [carbonyl, aliphatic attach] |-1.5586 | -1.5586
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 0.4535
Applicant's summary and conclusion
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.
