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Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
other: published data
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
Justification for type of information:
Dodecylbenzene sulfonic acids (CAS# 27176-87-0 , EC Number; 248-289-4) ) is a very close analogue of Sodium dodecylbenzenesulfonate (CAS No. 25155-30-0, EC Number; 246-680-4) ) and the dissociated acid it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.
Qualifier:
according to guideline
Guideline:
other: QSAR model
Principles of method if other than guideline:
Structure-based QSAR property prediction by means of linear free energy relationships and molecular orbital properties.
This value is derived using an accepted calculation method.
GLP compliance:
no
Remarks:
not applicable. QSAR model
Dissociating properties:
yes
No.:
#1
pKa:
0.7
Temp.:
20 °C
Remarks on result:
other: Strongest pKa(Acid): 0.70 +/- 0.50

An estimated pKa of 0.7 indicates that this acid is fully dissociated in the environmental pH range 4 to 9.

Conclusions:
A dissociation constant value of 0.7 was obtained using an accepted calculation method. The result is considered to be reliable
Executive summary:
A dissociation constant value of 0.7 was obtained using an accepted calculation method. The result is considered to be reliable

Dodecylbenzene sulfonic acids (CAS# 27176-87-0 ,EC Number;248-289-4)) is a very close analogue of Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4)) and the dissociated acidit readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.

Description of key information

A dissociation constant value of0.7 was obtained using an accepted calculation method. The result is considered to be reliable

Key value for chemical safety assessment

pKa at 20°C:
0.7

Additional information

A dissociation constant value of 0.7 was obtained using an accepted calculation method. The result is considered to be reliable

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