Registration Dossier

Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
May 2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Dissociation constant estimated using QSAR (SPARC software), in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
publication
Title:
A rigorous test for SPARC's chemical reactivity models: Estimation of more than 4300 ionization pKa's.
Author:
Hilal SH, Karickhoff SW
Year:
1995
Bibliographic source:
Quant. Struct.. Act. Relat. (1995) 14, pp. 348-355, as implented by SPARC.

Materials and methods

Test guideline
Guideline:
other: QSAR (SPARC) used and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR used (SPARC)
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Dissociating properties:
no
Dissociation constant
pKa:
-5.3

Applicant's summary and conclusion