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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 816-307-5 | CAS number: 45738-97-4
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:
- 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:
- Please refer to QPRF/QMRF documentation for detailed information on model suitability.
Data source
Referenceopen allclose all
- 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
- Reference Type:
- publication
- Title:
- Atom/fragment contribution method for estimating octanol-water partition coefficients
- Author:
- Meylan, WM, and Howard PH
- Year:
- 1 995
- Bibliographic source:
- J. Pharm. Sci. 84: 83-92.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- QSAR prediction using KOWWIN v1.68 of EpiSuite v4.1. QSAR calculation is based on the fragment constant methodology.
- GLP compliance:
- no
- Type of method:
- other: QSAR calculation
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 3,7-dihydropurin-6-one;sodium
- Cas Number:
- 45738-97-4
- Molecular formula:
- C5H3N4NaO
- IUPAC Name:
- 3,7-dihydropurin-6-one;sodium
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- SMILES: O([Na])c1ncnc2ncnc12
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -3.98
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not available in QSAR prediction.
- Details on results:
- see QPRF/QMRF
Applicant's summary and conclusion
- Conclusions:
- The estimated log Pow of -3.98 for Sodium hypoxanthine is very low and suggests hydrophilic properties associated with only a minor potential for adsorption and bioaccumulation.
- Executive summary:
The estimated log Pow for Sodium hypoxanthine was calculated using KOWWIN v1.68 of EpiSuite v4.1. QSAR calculation is based on the fragment constant methodology.
The estimated log Pow of -3.98 for Sodium hypoxanthine is very low and suggests hydrophilic properties associated with only a minor potential for adsorption and bioaccumulation.
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.
