Registration Dossier

Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2nd Ausgust, 2018
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
Justification for type of information:
1. SOFTWARE/MODEL : SPARC

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : O=C1NC(=O)C(N1CCO)(C)C

3. APPLICABILITY DOMAIN
SPARC bases it's calculations on the molecular structure of the substance, covering the use of
organic compounds.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report Date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
- Software tool(s)/Model used: SPARC
- Model description: see field 'Justification for type of information',
- Justification of QSAR prediction: see field 'Justification for type of information'

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
other: pale yellow solid block
Details on test material:
- Name of test material (as cited in study report): Dantocol DHE
- Physical state: pale yellow solid block
- Lot/batch No.: M5469330
- Storage condition of test material: room temperature in the dark
Specific details on test material used for the study:
The test material is a reaction product from the reaction of dimethylhydantoin reacting with ethylene oxide, and is a UVCB. With this in mind, the QSAR modelling has been undertaken on one of the one of the mono ethoxylated constituents of the substance, and this is considered to be representative of the substance as a whole.

Results and discussion

Dissociating properties:
yes
Dissosciation constant
pKa:
ca. 8.69
Temp.:
25 °C

Applicant's summary and conclusion

Conclusions:
The pKa of a monoethoxylated constituent at 25 degC is estimated to be 8.69.
Executive summary:

The dissociation constant of the substance has been calculated using SPARC SAR modelling.

The registered substance is a UVCB containing a number of chemical constituents. The SPARC modelling has been undertaken on a monoethoxylated constituent as listed in the composition section of this registration dossier.

The pKa has been calculated to be 8.69 at 25 degC.