Registration Dossier
Registration Dossier
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EC number: 224-339-0 | CAS number: 4316-74-9
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- The calculation is done by a decision tree for prediction of pKa for small molecules based on a set of SMARTS strings, pKa-SMARTS OpenTox.
- Principles of method if other than guideline:
- The calculation is done by a decision tree for prediction of pKa for small molecules based on a set of SMARTS strings, pKa-SMARTS OpenTox.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): sodium 2-(methylamino)ethanesulfonate
- Dissociating properties:
- yes
- pKa:
- 8.66
- Remarks on result:
- other: estimated by SMART-pKa model
- Conclusions:
- The pKa is predicted to be 8.66 using the SMART-pKa model by OpenTox.
- Executive summary:
The given pKa of 8.66 is calculated by using the SMART-pKa model. We consider this value as reliable approximation of the pKa for sodium N-methyltaurinate, since experimental data have not been observed.
Reference
Description of key information
The pKa is predicted to be 8.66 using the SMART-pKa model by OpenTox
Key value for chemical safety assessment
- pKa at 20°C:
- 8.66
Additional information
The given pKa of 8.66 is calculated by using the SMART-pKa model. We consider this value as a reliable approximation of the pKa for sodium N-methyltaurinate, since experimental data has not been observed.
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