Registration Dossier
Registration Dossier
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EC number: 203-630-6 | CAS number: 108-93-0
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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 limited documentation / justification
Data source
Reference
- Reference Type:
- other: QSAR prediction
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W. et al, Environ. Sci. Technol., 1992, 26, 1560-1567
- GLP compliance:
- no
- Type of method:
- other: Predicted log Koc for cyclohexanol using the program KOCWIN v2.0, EPI Suite v4.10
- Media:
- soil
Test material
- Reference substance name:
- Cyclohexanol
- EC Number:
- 203-630-6
- EC Name:
- Cyclohexanol
- Cas Number:
- 108-93-0
- Molecular formula:
- C6H12O
- IUPAC Name:
- cyclohexanol
- Test material form:
- not specified
- Details on test material:
- Supplier and purity not relevant for in silico study.
Constituent 1
- Specific details on test material used for the study:
- Smiles: OC(CCCC1)C1
Study design
Batch equilibrium or other method
- Computational methods:
- Predicted log Koc for cyclohexanol using the program KOCWIN v2.0, EPI Suite v4.10
Results and discussion
Adsorption coefficientopen allclose all
- Key result
- Type:
- Koc
- Value:
- 11.25 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Type:
- log Koc
- Value:
- 1.051 dimensionless
- Remarks on result:
- other: QSAR predicted value
Any other information on results incl. tables
KOCWIN, Molecular Connectivity Index (MCI) model v2.00 predicted that cyclohexanol has a log Koc = 1.0511
Applicant's summary and conclusion
- Conclusions:
- The substance falls within the QSAR applicability domain. The prediction is not considered reliable without further information demonstrating a good prediction for a structural analogue. The prediction for cyclohexanol is considered to be adequate for the purposes of environmental exposure assessment
- Executive summary:
The Koc of cyclohexanol was predicted with the software tool KOCWIN, Molecular Connectivity Index (MCI) model v2.00. The substance falls within the QSAR applicability domain. The predicted Koc of cyclohexanol was 11.25. The log Koc =1.0511.
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