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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
I-Lab 2.0, Algorithm Version: v12.1.0.50374
Adequacy of study:
supporting study
Study period:
28.07.2014 - 22.10.2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
As the test item was determined to have a very low aqueous solubility, it was considered that the standard titration, spectrophotometric and conductometric methods, according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981 would not be feasible.
Qualifier:
no guideline available
Principles of method if other than guideline:
As the test item was determined to have a very low aqueous solubility, it was considered that the standard titration, spectrophotometric and conductometric methods, according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981 would not be feasible.
Therefore, the dissociation constants in water were estimated using the specialist estimation software, I-Lab 2.0, Algorithm Version: v12.1.0.50374, provided by Advanced Chemistry Development, Inc., (ACD), Toronto, Canada.
GLP compliance:
yes
Dissociating properties:
yes
No.:
#1
pKa:
7.96
Temp.:
20 °C
No.:
#2
pKa:
7.57
Temp.:
20 °C
Conclusions:
As the test item was determined to have a very low aqueous solubility, it was considered that the standard titration, spectrophotometric and conductometric methods, according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981 would not be feasible.
Therefore, the dissociation constants in water were estimated using the specialist estimation software, I-Lab 2.0, Algorithm Version: v12.1.0.50374, provided by Advanced Chemistry Development, Inc., (ACD), Toronto, Canada.
Using this software, the dissociation constants of the test item were estimated to be 7.96 ± 0.50 and 7.57 ± 0.60, for the two amine groups.
Executive summary:

As the test item was determined to have a very low aqueous solubility, it was considered that the standard titration, spectrophotometric and conductometric methods, according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981 would not be feasible.

Therefore, the dissociation constants in water were estimated using the specialist estimation software, I-Lab 2.0, Algorithm Version: v12.1.0.50374, provided by Advanced Chemistry Development, Inc., (ACD), Toronto, Canada.

Using this software, the dissociation constants of the test item were estimated to be 7.96 ± 0.50 and 7.57 ± 0.60, for the two amine groups.

Description of key information

Key value for chemical safety assessment

pKa at 20°C:
7.56

Additional information