2-hydroxy-1-(4-(4-(2-hydroxy-2-methylpropionyl)benzyl)phenyl)-2-methylpropan-1-one

Dissociation constant

Link to relevant study record(s)

Reference

Endpoint:

dissociation constant

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

comparable to guideline study with acceptable restrictions

Principles of method if other than guideline:

calculated based on Taft and Hammett Correlations

GLP compliance:

no

Dissociating properties:

yes

No.:

#1

pKa:

12.8

Temp.:

25 °C

Remarks on result:

other: Alkohol (R'R"CH(OH)) (2 x)

The compound has several sites, which can be protonated or dissociated. The test item was evaluated as an alcohol. The calculation of the dissociation constant was performed using the respective substituents.

The test item does not dissociate or protonate in the environmentally relevant pH range (pH 5 to pH 9).

Conclusions:

The dissociation constant of test substance was estimated to be pKa= 12.8 at 25°C

Executive summary:

In this study conducted to generally accepted scientific standards the test material (EC 444-860-9) was estimated to have a dissociation constant of pKa= 12.8 at 25°C.

Description of key information

pKa= 12.8 at 25°C (calculated)

The calculation was based on Taft and Hammett Correlations.

The compound has several sites, which can be protonated or dissociated. The test item was evaluated as an alcohol. The calculation of the dissociation constant was performed using the respective substituents.

The test item does not dissociate or protonate in the environmentally relevant pH range (pH 5 to pH 9).

Additional information

Study conducted to generally recognised scientific standards.