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EC number: 701-003-6 | CAS number: -
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 22 June 2016 to 14 October 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 112 (Dissociation Constants in Water)
- Version / remarks:
- Organization for Economic Co-operation and Development (OECD), OECD Guidelines for Testing of Chemicals, Guideline no. 112: "Dissociation Constants in Water" Adopted May, 12 1981.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7370 (Dissociation constants in water)
- Version / remarks:
- United States Environmental Protection Agency (EPA), Product Properties Test Guidelines no. OPPTS 830.7370: "Dissociation Constants in Water, August 1996.
- Deviations:
- no
- GLP compliance:
- yes
- Specific details on test material used for the study:
- Batch: RC-1045Study specific test item informationPurity/composition correction factor: No correction factor requiredChemical name (IUPAC), synonym or trade name: Amides, tallow, N,N-bis(2-hydroxypropyl)CAS Number: 1454803-04-3Test item handling: No specific handling conditions required
- Dissociating properties:
- no
- Conclusions:
- Ingredients in MLA-3202 do not contain any groups that are ionised in the pH range 1-13.
- Executive summary:
The purpose of the study was to determine the physico-chemical properties for MLA-3202.
The dissociation constants of the test item was determined by Calculation method, in accordance with the following guidelines:
Organization for Economic Co-operation and Development (OECD), OECD Guidelines for Testing of Chemicals, Guideline no. 112: "Dissociation Constants in Water" Adopted May, 12 1981.
United States Environmental Protection Agency (EPA), Product Properties Test Guidelines no. OPPTS 830.7370: "Dissociation Constants in Water, August 1996.
The pKa values calculated for C16:0 (palmitic) tallow amides, N-N-bis(2-hydroxypropyl) and C18:2 (linoleic) tallow amides, N-N-bis(2-hydroxypropyl), ingredients in MLA-3202 were calculated from their structure using Perrin’s calculation method. For this, a computer program was used. The operation of the computer program is described in the pKalc user's manual.
Since other ingredients in MLA-3202 have structures similar to that of C16:0 (palmitic) tallow amides, N-N-bis(2-hydroxypropyl) and C18:2 (linoleic) tallow amides, N-N-bis(2-hydroxypropyl), it is concluded that ingredients in MLA-3202 do not contain any groups that are ionised in the pH range 1-13.
Reference
Calculation method
Perrin’s calculation method was used to calculate the pKa values for the acidic and basic groups in C16:0 (palmitic) tallow amides, N-N-bis(2-hydroxypropyl), ingredients in MLA-3202.
Acidic groups Basic groups
RRCHOH 14.71 RCON(R)2 -0.70
15.76
Perrin’s calculation method was used to calculate the pKa values for the acidic and basic groups in C18:2 (linoleic) tallow amides, N-N-bis(2-hydroxypropyl), ingredients in MLA-3202.
Acidic groups Basic groups
RRCHOH 14.71 RCON(R)2 -0.70
15.76
Description of key information
Key value determined in a GLP accredited laboratory study in accordance with OECD Guideline 112 and US EPA Procedure OPPTS 830.7370.
Ingredients in MLA-3202 do not contain any groups that are ionised in the pH range 1-13.
Key value for chemical safety assessment
Additional information
The dissociation constants of the test item was determined by Calculation method.
The pKa values calculated for C16:0 (palmitic) tallow amides, N-N-bis(2-hydroxypropyl) and C18:2 (linoleic) tallow amides, N-N-bis(2-hydroxypropyl), ingredients in MLA-3202 were calculated from their structure using Perrin’s calculation method. For this, a computer program was used. The operation of the computer program is described in the pKalc user's manual.
Since other ingredients in MLA-3202 have structures similar to that of C16:0 (palmitic) tallow amides, N-N-bis(2-hydroxypropyl) and C18:2 (linoleic) tallow amides, N-N-bis(2-hydroxypropyl), it is concluded that ingredients in MLA-3202 do not contain any groups that are ionised in the pH range 1-13.
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