Registration Dossier
Registration Dossier
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EC number: 204-000-3 | CAS number: 112-72-1
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:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- This value is derived using an accepted calculation method
- Justification for type of information:
- Please refer to attached justification documents
- Principles of method if other than guideline:
- Structure-based QSAR property prediction by means of linear free energy relationships and molecular orbital properties.
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 15.76
- Temp.:
- 25 °C
- Remarks on result:
- other:
- Remarks:
- This predicted value is relevant for ambient temperatures.
- Conclusions:
- A dissociation constant value of 15.76 was obtained using an accepted calculation method. The result is considered to be reliable.
Reference
The value of pKa indicates that in the range of pH usually considered relevant to the human body and environment, i.e. pH 2-9, the substance will be non-ionised.
Description of key information
The pKa of tetradecan-1-ol is predicted to be 15.8 using a reliable freely-available method.
Key value for chemical safety assessment
- pKa at 20°C:
- 15.8
Additional information
No measured data for dissociation constant of tetradecan-1-ol were available. The pKa value (normal conditions) was predicted using SPARC.
While the hydroxyl group is ionisable, aliphatic alcohols are extremely weak acids and only dissociate under strongly basic conditions. In the range of pH usually considered relevant to the human body and environment, i.e. pH 2-9, tetradecan-1-ol will be non-ionised. There is no need to conduct further testing.
Discussion of trends in the Category of C6-24 linear and essentially-linear aliphatic alcohols:
Measured data have not been collated. However, in general, long chain aliphatic alcohols are extremely weak acids and only dissociate under strongly basic conditions (pKa= 15.8). In the range of pH usually considered relevant to the human body and environment, i.e. pH 2-9, the substances of this Category will be non-ionised.
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