Registration Dossier
Registration Dossier
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EC number: 946-061-5 | CAS number: -
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ACD via the Danish (Q)SAR Database, http://qsar.food.dtu.dk
2. MODEL (incl. version number)
ACD/ ToxSuite 2.95.1 Ionization\pKa
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(=O)(O)COCCOCCCCCCCC=CCCCCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The ACD software is known in the community for providing robust pKa estimations (within known limitations). Danish authorities are obviously confident with this software.
The result of pKa = 3.7 +/-0.4 is as expected for an organic acid with the carboxy-group attached to -CH2-O - Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- GLP compliance:
- no
- Specific details on test material used for the study:
- QSAR calculation was made with SMILES C(=O)(O)COCCOCCCCCCCC=CCCCCCCCCC
= Substance with C18'-Alkyl, 2 "oxy-1,2-ethanediyl" units - Dissociating properties:
- yes
- pKa:
- 3.7
- Temp.:
- 25 °C
- Remarks on result:
- other: +/- 0.4
- Conclusions:
- For "Polyoxyethylene(1 to 2.5) oleyl ether carboxylic acid" (substance 2 units of "oxy-1,2-ethanediyl") the pKa = 3.7 +/-0.4 was determined with the help of a QSAR method (ACD presented by Danish QSAR database).
- Executive summary:
For "Polyoxyethylene(1 to 2.5) oleyl ether carboxylic acid" (substance 2 units of "oxy-1,2-ethanediyl") the pKa = 3.7 +/-0.4 was determined with the help of a QSAR method (ACD presented by Danish QSAR database). The result is as expected for an organic acid with the carboxy-group attached to -CH2-O.
Reference
Description of key information
For "Polyoxyethylene(1 to 2.5) oleyl ether carboxylic acid" (substance 2 units of "oxy-1,2-ethanediyl") the pKa = 3.7 +/-0.4 was determined with the help of a QSAR method (ACD presented by Danish QSAR database). The result is as expected for an organic acid with the carboxy-group attached to -CH2-O.
Key value for chemical safety assessment
- pKa at 20°C:
- 3.7
Additional information
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