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Diss Factsheets

Physical & Chemical properties

Dissociation constant

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Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
pKa

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v4.5, chemical reactivity models for estimation of ionisation pKa in water.
GLP compliance:
no
Dissociating properties:
no

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

No dissociation could be determined within the range pH = -0.2 - 14.

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
pKa

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v4.6, chemical reactivity models for estimation of ionisation pKa in water (University of Georgia, http://archemcalc.com/sparc/).
GLP compliance:
no
Dissociating properties:
no

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

No dissociation could be determined within the range pH = -0.2 - 14.

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
pKa

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v4.6, chemical reactivity models for estimation of ionisation pKa in water (University of Georgia, http://archemcalc.com/sparc/).
GLP compliance:
no
Dissociating properties:
no

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

No dissociation could be determined within the range pH = -0.2 - 14.

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
pKa

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v4.6, chemical reactivity models for estimation of ionisation pKa in water (University of Georgia, http://archemcalc.com/sparc/).
GLP compliance:
no
Dissociating properties:
no

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

No dissociation could be determined within the range pH = -0.2 - 14.

Description of key information

No dissociation

Key value for chemical safety assessment

Additional information

The dissociation constant of the substance fatty acids, C16 , C18 and C18 -unsatd., mixed esters with neopentyl glycol and trimethylolpropane (CAS 85186 -92 -1) was determined by QSAR calculation with SPARC (v4.5 and v4.6) for representative components of the substance.

No dissociation in the naturally relevent range pH = 5 -9 could be determined.