Diallyl 2,2'-oxydiethyl dicarbonate

Dissociation constant

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

Test material information

Constituent 1

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.