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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

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:
1 (reliable without restriction)
Cross-reference
Reason / purpose for cross-reference:
reference to other study

Data source

Reference
Reference Type:
other: Expert Statement
Title:
Unnamed
Year:
1996
Report date:
1996

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Expert Statement based on calculations by pkalc expert system version system version 1.0 (CompuDrug Chemistry Ltd., 1992)
GLP compliance:
not specified

Test material

Constituent 1
Test material form:
liquid: viscous
Details on test material:
NA

Results and discussion

Dissociating properties:
yes
Dissociation constantopen allclose all
No.:
#1
pKa:
-1.68
Remarks on result:
other: basic group: RCONHR
No.:
#2
pKa:
13.16
Remarks on result:
other: acidic group: RRCHOH
No.:
#3
pKa:
15.97
Remarks on result:
other: acidic group:RCH2OH
No.:
#4
pKa:
24.42
Remarks on result:
other: acidic group: RCONHR

Applicant's summary and conclusion

Conclusions:
The test item has no dissociation constant between 2 and 12.
Executive summary:

The spectrophotometric method as described in OECD guideline 112 is not applicable for this test substance, because the test item contains no UV/vis absorbing groups. The titration method as described in OECD guideline 112 is not applicable either, because the pka-values of the test item are outside the practical application range of this method (2< pka< 12). Thus, the pKa values were calculated by an adequate scientific software program. The test item has no dissociation constant between 2 and 12.