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EC number: 204-424-9 | CAS number: 120-78-5
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Principles of method if other than guideline:
- QSAR estimation method: ACD/Labs, v. 7.00
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- ca. 0.9
- Temp.:
- 25 °C
- Remarks on result:
- other: HL/H+L
- No.:
- #2
- pKa:
- ca. -0.59
- Temp.:
- 25 °C
- Remarks on result:
- other: H2L/H+HL
- Conclusions:
- The dissociation constants of MBTS are pKa(HL/H+L) =0.9±0.30 and pKa(H2L/H+HL) = -0.59±0.20 at 25 °C, which were calculated by using ACD/Labs
- Executive summary:
The dissociation constants of MBTS are pKa(HL/H+L) =0.9±0.30 and pKa(H2L/H+HL) = -0.59±0.20 at 25 °C, which were calculated by using ACD/Labs, v. 7.00 (Currenta, 2010).
Reference
According to QSAR estimation, this substance presents mainly as non-ionic form under environmentally relevant pH 5 - 9, and hence this estimate can be used for chemical safety assessment.
Description of key information
The dissociation constants of MBTS are pKa(HL/H+L) =0.9±0.30 and pKa(H2L/H+HL) = -0.59±0.20 at 25 °C, which were calculated by using ACD/Labs, v. 7.00 (Currenta, 2010).
Key value for chemical safety assessment
Additional information
According to QSAR estimation, this substance presents mainly as non-ionic form under environmentally relevant pH 5 - 9, and hence this estimate can be used for chemical safety assessment.
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