Registration Dossier
Registration Dossier
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EC number: 203-140-2 | CAS number: 103-74-2
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: software application
- Title:
- ACDLABS , version 9.1, Advanced Chemistry Development, Inc., Toronto, ON, Canada, www.acdlabs.com, 2005
- Author:
- Advanced Chemistry Development, Inc. (ACD/Labs)
- Year:
- 2 005
- Bibliographic source:
- http://www.acdlabs.com/home/
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6 , May 2008
- Principles of method if other than guideline:
- Calculation with ACD Labs software v9.1, which provides structure-based predictions physicochemical properties, ADME and toxicity parameters, NMR spectra & nomenclature.
- GLP compliance:
- no
- Remarks:
- (not applicable)
Test material
- Reference substance name:
- 2-(2-pyridyl)ethanol
- EC Number:
- 203-140-2
- EC Name:
- 2-(2-pyridyl)ethanol
- Cas Number:
- 103-74-2
- Molecular formula:
- C7H9NO
- IUPAC Name:
- 2-(pyridin-2-yl)ethan-1-ol
- Test material form:
- not specified
- Details on test material:
- No details available
Constituent 1
Results and discussion
- Dissociating properties:
- not determined
Dissociation constantopen allclose all
- pKa:
- 5.17
- Remarks on result:
- other: Most basic , calculated ACDLABS 9.1 Raschig 2005
- pKa:
- 14.49
- Remarks on result:
- other: Most acidic , calculated ACDLABS 9.1 Raschig 2005
Applicant's summary and conclusion
- Conclusions:
- The study report describes a scientifically accepted calculation method for the prediction of the pKa-value using the software ACD Labs v9.1. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The estimation with ACD Labs software v9.1 resulting in the following two pKa-values :
- 5.17 (Most basic)
- 14.49 (Most acidic)
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