Registration Dossier
Registration Dossier
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EC number: 227-645-2 | CAS number: 5921-65-3
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2015
- 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
- Principles of method if other than guideline:
- The dissociation constant (pka) of Caprinoguanamine was calculated using the freely accessible online version of I-Lab 2.0 Algorithm Version: v5.0.0.184
- GLP compliance:
- no
- Specific details on test material used for the study:
- Smiles: c1(CCCCCCCCC)nc(N)nc(N)n1
- Dissociating properties:
- yes
- pKa:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: ± 0.4
- Conclusions:
- The strongest pKa (Base) of Caprinoguanamine is 4.4±0.4 at 25°C.
- Executive summary:
The dissociation constant of Caprinoguanamine was calculated using the freely accessible online version of I-Lab 2.0 Algorithm Version: v5.0.0.184. The calculation yielded a pka (Base) of 4.4±0.4 at 25°C.
Based on the pKa (Base) of 4.4 ± 0.4 the following distributions of the protonated and unprotonated compound are present at different pH:
protonated [%]
unprotonated [%]
pH 4
71 .5
28.5
pH 7
0.3
99.7
pH 9
0
100
Due to missing information about the applicability of the calculation model in respect to the substance under investigation the result should be treated with care.
Reference
Description of key information
The I-Lab 2.0 Algorithm calculation yielded a pka (Base) of 4.4±0.4 at 25°C.
Key value for chemical safety assessment
- pKa at 20°C:
- 4.4
Additional information
The dissociation constant of Caprinoguanamine was calculated using the freely accessible online version of I-Lab 2.0 Algorithm Version: v5.0.0.184. The calculation yielded a pka (Base) of 4.4±0.4 at 25°C.
Based on the pKa (Base) of 4.4 ± 0.4 the following distributions of the protonated and unprotonated compound are present at different pH:
|
protonated [%] |
unprotonated [%] |
pH 4 |
71 .5 |
28.5 |
pH 7 |
0.3 |
99.7 |
pH 9 |
0 |
100 |
Due to missing information about the applicability of the calculation model in respect to the substance under investigation the result should be treated with care.
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