Registration Dossier
Registration Dossier
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EC number: 619-409-6 | CAS number: 99208-50-1
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- Feb 2020
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- The substance is unstable at pH above 5 and tend to hydrolyze at elivated pH. pKa assessment is done by using QSAR.
2. MODEL (incl. version number)
ACD/Labs
I-Lab 2.0 - ilab.acdlabs.com
Algorithm Version: v5.0.0.1841. SOFTWARE
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
OC1=CC=C(O)C=C1P2(C(C=CC=C3)=C3C(C=CC=C4)=C4O2)=O - Qualifier:
- no guideline required
- Principles of method if other than guideline:
- ACD/Labs
I-Lab 2.0 - ilab.acdlabs.com
the following softwere was used
Algorithm Version: v5.0.0.184 - Dissociating properties:
- yes
- Remarks:
- The substance is unstable at pH above 5 and tend to hydrolyze at elivated pH. pKa assessment is done by using QSAR
- No.:
- #1
- pKa:
- 9.2
- Remarks on result:
- other: QSAR assessment
- No.:
- #2
- pKa:
- 11.5
- Remarks on result:
- other: QSAR assessment
- Conclusions:
- The substance is unstable at pH above 5 and tend to hydrolyze at elivated pH. pKa assessment is done by using QSAR. Two pKa values were determined:
pKa1 = 9.2
pKa2 = 11.5 - Executive summary:
The substance is unstable at pH above 5 and tend to hydrolyze at elivated pH. pKa assessment is done by using QSAR.
Two pKa values were determined:
pKa1 = 9.2
pKa2 = 11.5
Reference
Description of key information
Two pKa values were determined using QSAR assessment:
pKa1 = 9.2
pKa2 = 11.5
Key value for chemical safety assessment
- pKa at 20°C:
- 9.2
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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