Registration Dossier

Diss Factsheets

Physical & Chemical properties

Dissociation constant

Currently viewing:

Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: software
Title:
SPARC Online Calculator (v4.5 of September 2009)
Author:
U.S. EPA and University of Georgia
Year:
2009
Bibliographic source:
http://ibmlc2.chem.uga.edu/sparc/

Materials and methods

Principles of method if other than guideline:
SPARC - major reference: Hilal, Said, S. W. Karickhoff and L. A. Carreira, "A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of More Than 4300 Ionization pKa's," Quant. Struc. Act. Rel., 14, 348 1995.
GLP compliance:
no
Remarks:
not applicable (QSAR calculation)

Test material

Constituent 1
Chemical structure
Reference substance name:
Diallyl 2,2'-oxydiethyl dicarbonate
EC Number:
205-528-7
EC Name:
Diallyl 2,2'-oxydiethyl dicarbonate
Cas Number:
142-22-3
Molecular formula:
C12H18O7
IUPAC Name:
3-({[2-(2-{[(prop-2-en-1-yloxy)carbonyl]oxy}ethoxy)ethoxy]carbonyl}oxy)prop-1-ene

Results and discussion

Dissociating properties:
no
Dissociation constant
No.:
#1
pKa:
-5.41
Temp.:
20 °C
Remarks on result:
other: QSAR calculation

Applicant's summary and conclusion

Conclusions:
pKa = -5.41
Executive summary:

The calculation of the dissociation constant was done using QSAR tool SPARC, developed by US-EPA and University of Georgia. The dissociation constant was calculated to be pKa = -5.41.