Registration Dossier
Registration Dossier
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EC number: 203-786-5 | CAS number: 110-63-4
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
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- according to guideline
- Guideline:
- other: accepted calculation method
- Principles of method if other than guideline:
- Calculation using SPARC Online v4.5 (http://ibmlc2.chem.uga.edu/sparc/)
- GLP compliance:
- no
- Dissociating properties:
- no
- No.:
- #1
- pKa:
- 15.62
- Temp.:
- 25 °C
- Remarks on result:
- other: at pH=7
- Conclusions:
- 1,4-Butanediol will not dissociate in the pH range 5-9.
Reference
Effect / Sub | methyl:[C4] | methyl:[C5] | oh:[O1] | whole | total |
RESONANCE |
|
|
| -0.00 | -0.00 |
SIGMA | -0.03 | -1.43 |
|
| -1.45 |
FIELD |
|
| 0.15 |
| 0.15 |
PI_INDUCTION |
|
|
|
| 0.00 |
HBONDING |
|
|
| -0.01 | -0.01 |
TOTAL_PERTURBATION |
|
|
|
| -1.32 |
REFERENCE |
|
|
|
| 14.30 |
CALCULATED_PKA |
|
|
|
| 15.62 |
Calculation Results | |
Smiles:OCCCCO | |
Species 1:OCCCCO | |
pH | Species1 |
-0.2 | 1.00 |
-1.05E-15 | 1.00 |
0.2 | 1.00 |
1 | 1.00 |
2 | 1.00 |
3 | 1.00 |
4 | 1.00 |
5 | 1.00 |
6 | 1.00 |
7 | 1.00 |
8 | 1.00 |
9 | 1.00 |
10 | 1.00 |
11 | 1.00 |
12 | 1.00 |
13 | 1.00 |
14 | 1.00 |
Description of key information
Dissociation constant (pKa): 15.62, not expected to dissociate
Key value for chemical safety assessment
- pKa at 20°C:
- 15.62
Additional information
1,4 -Butanediol does not contain any ionizable functional groups and significant dissociation is therefore not expected as evidenced by a dissociation constant (pKa) of 15.62 at 25°C calculated by SPARC Online Calculation method (ISP, 2009) and 14.5 as reported in a reliable authoritative secondary source.
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