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Physical & Chemical properties

Dissociation constant

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Reference
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

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.

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).

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.