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Physical & Chemical properties

Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Internationally accepted method.
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)

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

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)