Registration Dossier
Registration Dossier
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EC number: 219-251-4 | CAS number: 2396-61-4
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
EpiSuite 4.11
2. MODEL (incl. version number)
KOWWIN 1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS 2396-61-4
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
A detailed description is available in the helpfile of the software model.
5. APPLICABILITY DOMAIN
A detailed description of the methodology, estimation accuracy and domain is available in the helpfile of the software model.
The KOWWIN training and validation datasets can be downloaded from the Internet at: http://esc.syrres.com/interkow/KowwinData.htm
6. ADEQUACY OF THE RESULT
In the training set (s. above) the substance DIPROPYLENEGLYCOL (C6H14O3) is included. For this substance an experimental log Pow of 0,67 is reported,
whereas the estimated log Pow is 0,64. This shows the applicability of the model to this substance class.
Data source
Reference
- Reference Type:
- other: estimation software
- Title:
- EPI Suite (v4.1): KOWWIN v1.68 Programm
- Author:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA; November 2012
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR calculation according to REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- 3,3'-oxydipropanol
- EC Number:
- 219-251-4
- EC Name:
- 3,3'-oxydipropanol
- Cas Number:
- 2396-61-4
- Molecular formula:
- C6H14O3
- IUPAC Name:
- 3-(3-hydroxypropoxy)propan-1-ol
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SMILES: O(CCCO)CCCO
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- -0.49
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted Value
Any other information on results incl. tables
Log Kow(version 1.68 estimate): -0.49
SMILES : O(CCCO)CCCO
CHEM : Bis(3-hydroxypropyl) ether
MOL FOR: C6 H14 O3
MOL WT : 134.18
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH2- [aliphatic carbon] | 0.4911 | 2.9466
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -O- [oxygen, aliphatic attach] |-1.2566 | -1.2566
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = -0.4918
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.
