Registration Dossier

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:
2005
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
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
No details available

Results and discussion

Dissociating properties:
not determined
Dissosciation 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)