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Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: calculated result with ACD Physchem Suite version 12.5

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2012
Report Date:
2012

Materials and methods

Test guideline
Qualifier:
equivalent or similar to
Guideline:
other: QSAR-method
Deviations:
yes
Remarks:
QSAR-method
Principles of method if other than guideline:
calculated result with ACD Physchem Suite version 12.5
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Dissociation constantopen allclose all
No.:
#1
pKa:
7.75
Remarks on result:
other: Cation
No.:
#2
pKa:
2.25
Remarks on result:
other: Cation
pKa:
4.79
Remarks on result:
other: Anion

Any other information on results incl. tables

Log pKa calculation of 1,3-Dimethyl-1H-imidazolium cation:

pKa 1 = 7.75+-0.2

pKa 2 = 2.25+-0.2

Propionate anion:

pKa = 4.79+-0.1

(calculated result with ACD Physchem Suite version 12.5)

Applicant's summary and conclusion

Conclusions:
result of dissociation constant shows Log pKa calculation of 1,3-Dimethyl-1H-imidazolium cation: pKa 1 = 7.75+-0.2, pKa 2 = 2.25+-0.2
Propionate anion: pKa = 4.79+-0.1
(calculated result with ACD Physchem Suite version 12.5)