Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Valid calculation method.

Data source

Reference
Reference Type:
other: Calculation program
Title:
SPARC On Line Calculator, SPARC Performance Automated Reasonning in Ch v4.2emistry
Year:
2008
Bibliographic source:
ibmlc2.chem.uga.edu/sparc

Materials and methods

Principles of method if other than guideline:
Calculation method.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
2-hydroxy-2-methylpropionitrile
EC Number:
200-909-4
EC Name:
2-hydroxy-2-methylpropionitrile
Cas Number:
75-86-5
Molecular formula:
C4H7NO
IUPAC Name:
2-hydroxy-2-methylpropanenitrile

Results and discussion

Dissociation constant
No.:
#1
pKa:
>= 14.64
Temp.:
25 °C
Remarks on result:
other: calculated

Applicant's summary and conclusion