Registration Dossier

Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2008
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Cross-reference
Reason / purpose:
reference to same study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2008
Report Date:
2008

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR using the Perrin calculation method
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
other: powder aggregated into lumps
Details on test material:
- Name of test material (as cited in study report): SPM-N
- Substance type: white lumps with powder
- Structural information: see reference substance section 1.2

Results and discussion

Dissosciation constantopen allclose all
No.:
#1
pKa:
10
Remarks on result:
other: acidic pKa calculated for fragment RC6H4SO2NH2
No.:
#2
pKa:
11.8
Remarks on result:
other: acidic pKa calculated for fragment (AR)NHCOR
No.:
#3
pKa:
-2.21
Remarks on result:
other: basic pKa calculated for fragment (AR)NHCOR

Any other information on results incl. tables

The calculated pKa values do not fall within the environmentally relevant pH range 5.5 -9.

Applicant's summary and conclusion