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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Dissociation constant

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Administrative data

Link to relevant study record(s)

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.