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Physical & Chemical properties

Dissociation constant

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Administrative data

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 adequate and reliable documentation / justification

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
validated QSAR model
GLP compliance:
not specified

Test material

Constituent 1

Results and discussion

Dissociating properties:
no
Dissociation constant
No.:
#1
pKa:
-6.53
Temp.:
20 °C

Any other information on results incl. tables

The dissociation constant of the substance was estimated based on chemical structure, with a finding of -6.53. This is outside the range of plausible environmental pH values. The interpretation is that the substance does not dissociate under relevant conditions.

Applicant's summary and conclusion

Conclusions:
The dissociation constant of the substance was estimated based on chemical structure, with a finding of -6.53. This is outside the range of plausible environmental pH values. The interpretation is that the substance does not dissociate under relevant conditions.
Executive summary:

The dissociation constant of the substance was estimated based on chemical structure, with a finding of -6.53. This is outside the range of plausible environmental pH values. The interpretation is that the substance does not dissociate under relevant conditions.