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EC number: 309-913-1 | CAS number: 101357-16-8
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Internationally accepted method.
- Principles of method if other than guideline:
- ACD/Labs, I-Lab 2.0 , Algorithm Version: v5.0.0.184
- GLP compliance:
- no
- Dissociating properties:
- not determined
- Remarks:
- The test material is a complex mixture that had been determined to be essentially insoluble in water.
- No.:
- #1
- pKa:
- 3.4
- Remarks on result:
- other: Strongest pKa(Base): 3.4+/-0.6
- Conclusions:
- Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 3.4 ± 0.6 - Executive summary:
Dissociation constant:
Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 3.4 ± 0.6
(ACD/Labs, I-Lab 2.0 , Algorithm Version: v5.0.0.184)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Internationally accepted method.
- Principles of method if other than guideline:
- ACD/Labs, I-Lab 2.0 , Algorithm Version: v5.0.0.184
- GLP compliance:
- no
- Dissociating properties:
- not determined
- Remarks:
- The test material is a complex mixture that had been determined to be essentially insoluble in water.
- No.:
- #1
- pKa:
- 1.3
- Remarks on result:
- other: >Strongest pKa(Base): 1.3+/-0.4.
- Conclusions:
- Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 1.3 ± 0.4 - Executive summary:
Dissociation constant:
Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 1.3 ± 0.4
(ACD/Labs, I-Lab 2.0 , Algorithm Version: v5.0.0.184)
Referenceopen allclose all
Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 3.4 ± 0.6
Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 1.3 ± 0.4
Description of key information
For complex mixtures the assessment of pKa is clearly complicated. Therefore, the estimation of the representative constituent’s pKa values is presented:
Main component 1:
Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 3.4 ± 0.6
Main component 2:
Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 1.3 ± 0.4
Key value for chemical safety assessment
Additional information
For complex mixtures the assessment of pKa is clearly complicated. Therefore, the estimation of the representative constituent’s pKa values is presented:
Main component 1:
Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 3.4 ± 0.6
Main component 2:
Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 1.3 ± 0.4
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