Registration Dossier
Registration Dossier
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EC number: 939-581-9 | CAS number: 1471314-81-4
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Principles of method if other than guideline:
- Calculated using Advanced Chemistry Development (ACD/I-Labs) Software V5.0.0.184 (2010-2013). The Classic module was used to generate the pKas based on the SMILES code: C([N+]([O-])(C)C)CCNC(=O)CCCCCCCCCCCCCC (representing the C15 compound).
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 15.91
- Temp.:
- 25 °C
- Remarks on result:
- other: pka = 15.91 ± 0.46 (most acidic temperature 25 ºC)
- No.:
- #2
- pKa:
- 4.7
- Temp.:
- 25 °C
- Remarks on result:
- other: 4.7 ± 0.40 (most basic temperature 25 ºC)
- Conclusions:
- pka = 15.91 ± 0.46 (most acidic temperature 25 ºC)
pka = 4.7 ± 0.40 (most basic temperature 25 ºC) - Executive summary:
The dissociation constant was calculated using Advanced Chemistry Development (ACD/I-Labs) Software V5.0.0.184 (2010 -2013).
pka = 15.91 ± 0.46 (most acidic temperature 25 ºC)
pka = 4.7 ± 0.40 (most basic temperature 25 ºC)
Reference
Description of key information
For complex mixtures (UVCB substances) the assessment of pKa is clearly complicated. Estimation of the individual components' pKa values, if appropriate, should be considered.
Therefore, the pKa for the constituent present in the highest proportion is provided.
pKa = 15.91 ± 0.46 (most acidic temperature 25 ºC)
pKa = 4.7 ± 0.40 (most basic temperature 25 ºC)
Key value for chemical safety assessment
Additional information
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