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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Dissociation constant

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
The dissociation constant (pKa) of 2-benzofuran-1,3-dione, addition product with 2-(2-hydroxyethoxy)ethanol, ethoxylated was predicted using ACD/Percepta 14.0.0 (Build 2254).
Principles of method if other than guideline:
QSAR calculation method: ACD/Labs, v. 7.00 @1994-2003 Advanced Chemistry Development Inc.

GLP compliance:
yes (incl. QA statement)
Dissociating properties:
yes
pKa:
14.02
Temp.:
25 °C

The undissociated form (protonated form) of the substance exists at a pH value < 13.

Conclusions:
The pKa value of the substance is 14.02 ± 0.10 (calculated with the software ACD/pKa v 7.0 at a simplified structure of the test item). Therefore the undissociated form (protonated form) of the substance exists at a pH value < 13 (Currenta, 2009).
Executive summary:

The pKa value of the substance is 14.02 ± 0.10 (calculated with the software ACD/pKa v 7.0 at a simplified structure of the test item). Therefore the undissociated form (protonated form) of the substance exists at a pH value < 13 (Currenta, 2009).

Description of key information

The pKa value of the substance is 14.02 ±0.10 (calculated with the software ACD/pKa v 7.0 at a simplified structure of the test item for 25 °C). Therefore the undissociated form (protonated form) exists at a pH value < 13 (Currenta, 2008).

Key value for chemical safety assessment

pKa at 20°C:
14.02

Additional information