Sodium cumenesulphonate

Dissociation constant

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

dissociation constant

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

This value is derived using an accepted calculation method.

Qualifier:

according to guideline

Guideline:

other: QSAR model

Principles of method if other than guideline:

Structure-based QSAR property prediction by means of linear free energy relationships and molecular orbital properties.
This value is derived using an accepted calculation method.

GLP compliance:

no

Remarks:

not applicable. QSAR model

Dissociating properties:

yes

No.:

#1

pKa:

< 2

Temp.:

20 °C

The dissociation constant is determinated to be pka <2.0 at 20°C.

Conclusions:

A dissociation constant value of <2.0 was obtained using an accepted calculation method. The result is considered to be reliable

Executive summary:

A dissociation constant value of <2.0 was obtained using an accepted calculation method. The result is considered to be reliable

Reference 2

Endpoint:

dissociation constant

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance is readily oxidisable in water

other:

Description of key information

A dissociation constant value of <2.0 was obtained using an accepted calculation method. The result is considered to be reliable

Key value for chemical safety assessment

pKa at 20°C:

2

Additional information

A dissociation constant value of <2.0 was obtained using an accepted calculation method. The result is considered to be reliable