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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 600-813-6 | CAS number: 1072-68-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the log Kow for the uncharged molecule at 25 °C as required information point under Regulation (EC) No 1907/2006 [REACH], Annex VII, 7.8 Partition coefficient octanol/water (see also attached QPRF).
- See attached QPRF for reliability assessment.
Data source
Referenceopen allclose all
- Reference Type:
- other: EPIWIN calculation
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2016
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA; November 2012
Materials and methods
- Principles of method if other than guideline:
- Estimation of log Kow using KOWWIN v1.68
- GLP compliance:
- no
- Type of method:
- other: estimation method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,4-Dimethyl-1H-pyrazole
- EC Number:
- 600-813-6
- Cas Number:
- 1072-68-0
- Molecular formula:
- C5H8N2
- IUPAC Name:
- 1,4-Dimethyl-1H-pyrazole
- Reference substance name:
- Cc1cnn(c1)C
- IUPAC Name:
- Cc1cnn(c1)C
- Details on test material:
- - Name of test material (as cited in study report): 1H-Pyrazole, 1,4-dimethyl-
Constituent 1
Constituent 2
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 1.153
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
Any other information on results incl. tables
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
3 |
Aromatic Carbon |
0.2940 |
0.8820 |
Frag |
2 |
Aromatic Nitrogen [5-member ring] |
-0.5262 |
-1.0524 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 1.1532
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.
