Alcohols, C12-14

Dissociation constant

Link to relevant study record(s)

Reference

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:

QSAR prediction: QSAR method cited as reliable in the REACH guidance

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.

GLP compliance:

no

Remarks:

not applicable. QSAR model

Dissociating properties:

yes

No.:

#1

pKa:

> 15

Temp.:

20 °C

The value of pKa indicates that in the range of pH usually considered relevant to the human body and environment, i.e. pH 2-9, the substance will be non-ionised.

Conclusions:

A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable

Executive summary:

A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable.

Description of key information

A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable.

Key value for chemical safety assessment

pKa at 20°C:

15

Additional information

A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable.