Registration Dossier
Registration Dossier
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EC number: 208-013-5 | CAS number: 505-54-4
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPISuite 4.1
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(CCCCCCCCCCCCCCC(O)=O)(O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For adsorption/desorption screening, KOCWIN is an EPISuite model recommended by ECHA in its practical guide “How to use and report (Q)SARs 3.1”.
5. APPLICABILITY DOMAIN
Not detailed by the software.
6. ADEQUACY OF THE RESULT
The prediction is adequate as the QSAR model is scientifically valid and relevant for the regulatory purpose.
Data source
Reference
- Reference Type:
- other: computer prediction
- Title:
- EPISuite summary: DC16
- Author:
- Unknown
- Year:
- 2 017
- Bibliographic source:
- EPISuite
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6 (2008)
- GLP compliance:
- no
- Type of method:
- other: MCI method
Test material
- Reference substance name:
- Hexadecanedioic acid
- EC Number:
- 208-013-5
- EC Name:
- Hexadecanedioic acid
- Cas Number:
- 505-54-4
- Molecular formula:
- C16H30O4
- IUPAC Name:
- hexadecanedioic acid
Constituent 1
Results and discussion
Adsorption coefficientopen allclose all
- Key result
- Type:
- Koc
- Remarks:
- MCI method
- Value:
- 9 838 L/kg
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 3.993 dimensionless
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Based on the EPISuite prediction, hexadecanedioic acid is expected to have a Koc of 9838 L/kg and a log Koc of 3.993 (MCI method).
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