Registration Dossier

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:
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

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid: viscous
Details on test material:
NA

Results and discussion

Dissociating properties:
yes
Dissosciation 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.