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Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accept calculation method
Principles of method if other than guideline:
Calculated with ACD/ChemSketch , v. 7.00
GLP compliance:
no
Dissociating properties:
no
No.:
#1
pKa:
6.8
Temp.:
25 °C
Remarks on result:
other: HL/H+L
No.:
#2
pKa:
-0.8
Temp.:
25 °C
Remarks on result:
other: H2L/H+HL
Executive summary:

The dissociation constants of IPPD are pKa(HL/H+L) = 6.8±0.3 and pKa(H2L/H+HL) = -0.8±0.4 at 25 °C, which were calculated by using ACD/Labs, v. 7.00 (Currenta, 2010).

Description of key information

The dissociation constants of IPPD are pKa(HL/H+L) = 6.8±0.3 and pKa(H2L/H+HL) = -0.8±0.40 at 25 °C, which were calculated by using ACD/Labs, v. 7.00 (Currenta, 2010).

Key value for chemical safety assessment

pKa at 20°C:
6.8

Additional information

According to QSAR estimation, this substance presents mainly as neutral equilibrium form under terms of environment, and hence this estimate can be used for chemical safety assessment.

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