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Dissociation constant

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Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water.
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
3.3
Temp.:
20 °C
Remarks on result:
other: Macro pKa is 3.30
No.:
#2
pKa:
4.19
Temp.:
20 °C
Remarks on result:
other: Macro pKa is 4.19
No.:
#3
pKa:
13.48
Temp.:
20 °C
Remarks on result:
other: Macro pKa is 13.48

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water.
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
2.79
Temp.:
20 °C
Remarks on result:
other: Macro pKa is 2.79

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water.
GLP compliance:
no
Dissociating properties:
no
Remarks:
no dissociation due to structure

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water.
GLP compliance:
no
Dissociating properties:
no
Remarks:
no dissociation due to structure

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water.
GLP compliance:
no
Dissociating properties:
no
Remarks:
no dissociation due to structure

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water.
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
12.8
Temp.:
20 °C
Remarks on result:
other: Macro pKa is 12.80
No.:
#2
pKa:
13.3
Temp.:
20 °C
Remarks on result:
other: Macro pKa is 13.30
No.:
#3
pKa:
13.51
Temp.:
20 °C
Remarks on result:
other: Macro pKa is 13.77
No.:
#4
Temp.:
20 °C
Remarks on result:
not determinable
Remarks:
Macro pKa is out of range

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

Dissociation constant range (Macro pKa) = 2.79 – 13.77 (QSAR)

Key value for chemical safety assessment

Additional information

The dissociation constant of the substance Glycerides, C16-18 and C18-unsatd. mono- and di-, citrates (CAS 91052-16-3) was determined by QSAR calculation with SPARC v4.6.

The results for the three of the constituents of the substance range from 2.79 to 13.77:

Monoglyceride (1)/C16:0 fatty acid component = pKa not in range

Diglyceride (1)/C16:0 fatty acid component (Macro pKa) = 3.30, 4.19, 13.48

Monoglyceride (3), Citric acid/C18:2 fatty acid component (Macro pKa) = 12.80, 13.30, 13.77

Monoglyceride (2), Citric acid/C18:2 fatty acid component = pKa not in range

Monoglyceride (1), Diglyceride (2), Citric acid/C18:1 fatty acid component = pKa not in range

Diglyceride (2), Citric acid/C18:1 fatty acid component (Macro pKa) = 2.79