Registration Dossier
Registration Dossier
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EC number: 291-813-1 | CAS number: 90480-76-5
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- February 2020 - April 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE:
ACD/Labs
2. MODEL (incl. version number)
ACD/Labs I-Lab 2.0 -ilab.acdlabs.com, algorithm version: v12.1.0.50374
3. DEFINED ENDPOINT
Dissociation Constants in Water
No experimental testing was considered possible using Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, for the following reasons:
• The test item is a complex mixture, consisting of a single, substance at approximately 60 to 70%, but also containing the oligomeric isomers; whereas, practical testing is generally only possible on pure, single substances.
• The estimated dissociation constant for the alcohol functional group is outside of the normal practical pH range. - Principles of method if other than guideline:
- - Software tool(s) used including version:
- Model(s) used: ACD/Labs I-Lab 2.0 -ilab.acdlabs
- Model description: v12.1.0.50374
- Justification of QSAR prediction: see field 'Justification for type of information' - GLP compliance:
- yes (incl. QA statement)
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- ca. 13.89
- Remarks on result:
- other: Functional Group: Alcohol
- No.:
- #2
- pKa:
- ca. 10.54
- Remarks on result:
- other: Functional Group: Primary amine
- No.:
- #3
- pKa:
- ca. 8.94
- Remarks on result:
- other: Functional Group: Secondary amine
- Executive summary:
No experimental testing was considered possible using Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, for the following reasons:
• The test item is a complex mixture, consisting of a single, substance at approximately 60 to 70%, but also containing the oligomeric isomers; whereas, practical testing is generally only possible on pure, single substances.
• The estimated dissociation constant for the alcohol functional group is outside of the normal practical pH range.
Therefore, an estimate was obtained using computer-based estimation software, ACD/Labs I-Lab 2.0 -ilab.acdlabs.com, algorithm version: v12.1.0.50374.
Using this software, the following was obtained:Table1:
Dissociation Constant Result Functional Group pKa (1) 13.89 ± 0.20 Alcohol pKa (2) 10.54 ± 0.10 Primary amine pKa (3) 8.94 ± 0.10 Secondary amine
Reference
Description of key information
Table1:
| Dissociation Constant | Result | Functional Group |
| pKa (1) | 13.89 ± 0.20 | Alcohol |
| pKa (2) | 10.54 ± 0.10 | Primary amine |
| pKa (3) | 8.94 ± 0.10 | Secondary amine |
Key value for chemical safety assessment
Additional information
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