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: 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 Ionizaiton pKa's.
Author:
Hilal SH, Karickhoff SW
Year:
1995
Bibliographic source:
Quant. Struct. Act. Relat., (1995) 14, pp.348-355, as implemented in SPARC, March 2008 release w. 4.2.1405-s.4.2.1408

Materials and methods

Test guideline
Guideline:
other: QSAR (SPARC) used for estimation, in accordance with REACH Annex XI.
Principles of method if other than guideline:
Estimated using SPARC Software
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Dissociating properties:
no
Dissociation constant
pKa:
-5.3
Temp.:
25 °C

Applicant's summary and conclusion