Registration Dossier
Registration Dossier
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EC number: 230-898-1 | CAS number: 7360-53-4
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study with GLP
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Deviations:
- no
- Principles of method if other than guideline:
- The adsorption coefficient was estimated using an atom/fragment contribution method (Software KOCWINv 2.00).
KOCWIN (v 2.00) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
(2) estimation using log Kow (octanol-water partition coefficient)
The structure of the test substance is entered into the program by SMILES (Simplified Molecular Input Line Entry System) notations. - GLP compliance:
- yes
- Type of method:
- other: QSAR
Test material
- Reference substance name:
- Aluminium triformate
- EC Number:
- 230-898-1
- EC Name:
- Aluminium triformate
- Cas Number:
- 7360-53-4
- Molecular formula:
- CH2O2.1/3Al
- IUPAC Name:
- aluminium triformate
- Details on test material:
- No test substance was used as the result of the test was estimated from the chemical structure.
Constituent 1
Results and discussion
Adsorption coefficient
- Type:
- log Koc
- Value:
- -0.9 - -0.08
Any other information on results incl. tables
The calculated adsorption coefficients log KOCof"Aluminium triformate"are -0.08 (QSAR) and -0.9 (calculated from the estimated octanol-water partition coefficient).
Applicant's summary and conclusion
- Conclusions:
- The calculated adsorption coefficients log KOC of "Aluminium triformate" are -0.08 (QSAR) and -0.9 (calculated from the estimated octanol-water partition coefficient).
- Executive summary:
The adsorption coefficient was estimated using an atom/fragment contribution method (Software KOCWIN).
KOCWIN (v 2.00) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
(2) estimation using log Kow (octanol-water partition coefficient)
The calculated adsorption coefficients log KOC of "Aluminium triformate" are -0.08 (QSAR) and -0.9 (calculated from the estimated octanol-water partition coefficient).
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