Registration Dossier
Registration Dossier
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EC number: 231-272-0 | CAS number: 7473-98-5
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:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Principles of method if other than guideline:
- calculated using ACD/pKa DB
- GLP compliance:
- no
- Dissociating properties:
- no
- No.:
- #1
- pKa:
- 13.22
- Temp.:
- 25 °C
- Remarks on result:
- other: The pKa value was calculated for the reaction HA + H2O --> H30+ + A-
- Conclusions:
- The calculated pKa of the test substance is outside the environmentally relevant pH range (5 -9) and it would therefore be undissociated under normal conditions.
- Executive summary:
In this study conducted to generally accepted scientific standards the test material (EC 231-272-0) was determined to be undissociated in an environmentally relevant pH range (5 -9)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Principles of method if other than guideline:
- calculated using SPARC v4.2 (Automated Reasoning in Chemistry)
- GLP compliance:
- no
- Dissociating properties:
- no
- No.:
- #1
- pKa:
- 15.67
- Temp.:
- 25 °C
- Conclusions:
- The dissociation constant of test substance was calculated to be pKa= 15.7 at 25°C.
The calculated pKa of the test substance is outside the environmentally relevant pH range (5 -9) and it would therefore be undissociated under normal conditions. - Executive summary:
In this study conducted to generally accepted scientific standards the test material (EC 231-272-0) was determined to be undissociated in an environmentally relevant pH range (5 -9)
Referenceopen allclose all
The calculated pKa of the test substance is outside the environmentally relevant pH range (5 -9) and it would therefore be undissociated under normal conditions.
Structural analogue:
CAS number: 67 -63 -0
predicted pKa: 17.60 at 25°C
experimental pKa: 17.1 at 25°C
The structural analogue is considered to fall within the same mechanistic domain of the test substance. The pKa value for the analogous compound is 17.60. The test substance contains an electro-withdrawing substituent linked to the aliphatic chain therefore the test substance is expected to be slightly more acidic than the analogue, with a consequently lower pKa.
The calculated pKa of the test substance is outside the environmentally relevant pH range (5 -9) and it would therefore be undissociated under normal conditions.
Description of key information
Studies were conducted to generally recognised scientific standards
Key value for chemical safety assessment
- pKa at 20°C:
- 13.2
Additional information
The pKa values of test substance were calculated using the scientific acceptable software programs SPARC v4.2 and ACD/pKa DB.
Both calculated pKa values fall outside the environmentally relevant pH range (5-9) and they would therefore be undissociated under normal conditions.
pKa= 15.6 at 25°C (calculated using SPARC)
pKa= 13.2 at 25°C (calculated using ACD/pKa)
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