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EC number: 209-812-1 | CAS number: 593-84-0
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2021-10-25
- 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
2. MODEL (incl. version number)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF and/or QPRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural domain:
- Mechanistic domain:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment] - Qualifier:
- no guideline required
- Principles of method if other than guideline:
- - Software tool(s) used including version: QSAR Toolbox 4.5
Database version: 4.5
- Model(s) used: (Q) Basic pKa (Chemaxon) - GLP compliance:
- not specified
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- ca. 12.5
- Remarks on result:
- other: No temperature available due to QSAR Caclculation
- Conclusions:
- The calculated dissociation constant of GTC in water is 12.5.
A temperature was not given in the calculation. - Executive summary:
The dissociation constad fo GTC in water was calculated with the QSAR Toolbox, version 4.5 (Database version 4.5) using the model (Q) Basic pKa (Chemaxon) (v.1.0).
Reference
Description of key information
The disociation constant of GTC in water was calculated using the QSAR toolbox 4.5 with database version 4.5.
Name of the QSAR model: (Q) Basic pKa (Chemaxon)
Key value for chemical safety assessment
- pKa at 20°C:
- 12.5
Additional information
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