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Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
November 27th, 2012 - April 7th, 2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The pKa values have been calculated based on molecular structures of two main components of the test substance. The Perrin calculation method was applied.
Qualifier:
no guideline required
Version / remarks:
Results based on calculation.
Principles of method if other than guideline:
Results were calculated using the Perrin calculation method.
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
4.02
Remarks on result:
other: pKa calculated value for the 2,2’-[(4-methylphenyl)imino]-diethanol component of the test substance
No.:
#2
pKa:
3.94
Remarks on result:
other: pKa calculated value for the 2-{[2-(2-hydroxyethoxy)ethyl](4-methylphenyl)amino}ethanol component of the test substance
Conclusions:
Two pKa values in the logarithm range of 1 - 14 for acidic and basic groups for two major components of the test substance were calculated using the Perrin calculation method. The obtained values are:

2,2’-[(4-methylphenyl)imino]-diethanol: pKa 4.02
2-{[2-(2-hydroxyethoxy)ethyl](4-methylphenyl)amino}ethanol: pKa 3.94

Description of key information

Two pKa values in the logarithm range of 1 - 14

for acidic and basic groups for two major

components of the test substance were calculated

using the Perrin calculation method.

Key value for chemical safety assessment

Additional information

Calculated pKa values for two main components of the test substance are:

2,2’-[(4-methylphenyl)imino]-diethanol: pKa 4.02

2-{[2-(2-hydroxyethoxy)ethyl](4-methylphenyl)amino}ethanol: pKa 3.94