Registration Dossier
Registration Dossier
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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.
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EC number: 246-929-7 | CAS number: 25383-99-7
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- 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
ChemProp(TM) Main Module 6.5, Public OSIRIS Edition
2. MODEL (incl. version number)
Franco, Fu & Trapp (Partitioning, soil sorption coefficient, Koc), ionizable substances, acids and bases
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Data source
Reference
- Title:
- ChemProp v6.5
- Year:
- 2 017
- Bibliographic source:
- Franco, Fu, Trapp_Koc for ionizable substances
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Version / remarks:
- REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: ChemProp v6.5
- Model(s) used: Franco, Fu & Trapp
Full reference and details of the used formulas can be found in:
1. Franco A, Fu W, Trapp S 2009. Influence of soil pH on the sorption of ionizable chemicals: Modeling advances. Environ. Toxicol. Chem. 28: 458-464.
2. Franco A, Trapp S 2008. Estimation of the soil-water partition coefficient normalized to organic carbon for ionizable organic chemicals. Environ. Toxicol. Chem. 27: 1995-2004.
- Model description: see field 'attached justification' and 'any other information on material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
Test material
- Reference substance name:
- Sodium 2-stearoyllactate
- EC Number:
- 246-929-7
- EC Name:
- Sodium 2-stearoyllactate
- Cas Number:
- 25383-99-7
- Molecular formula:
- This reference substance is a UVCB of the NCS type. It is a complex mixture of compounds and therefore molecular formula, molecular weight, SMILES, InChI and structural formula cannot be given.
- IUPAC Name:
- sodium 2-hydroxy-2-methyl-3-oxoicosanoate
Constituent 1
Study design
Batch equilibrium or other method
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: ChemProp v6.5, Franco, Fu and Trapp 2009 model for acids
- Log Kow: 7.71 (calculated via EPIsuite v 4.11)
- pKa: 4.75 (calculated via SPARC v4.6)
- pH: 5/ 7/ 9
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- log Koc
- Value:
- 4.82 dimensionless
- pH:
- 5
- Type:
- log Koc
- Value:
- 3.36 dimensionless
- pH:
- 7
- Type:
- log Koc
- Value:
- 2.37 dimensionless
- pH:
- 9
Any other information on results incl. tables
For detailed information on the results please refer to the attached report.
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.
