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Physical & Chemical properties

Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
16-02-2022
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:
1. SOFTWARE
ACD/Labs I-lab 2.0, algorithm version v12.1.0.50374

2. MODEL (incl. version number)
ACD/Labs I-lab 2.0, algorithm version v12.1.0.50374

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The test item contains several species with overlapping dissociation constants; therefore upon expert review of the composition of the test item it was concluded that it was appropriate to use predication software (ACD/Labs I-lab 2.0, algorithm version v12.1.0.50374) to estimate the dissociation constant of each specified constituent. The information provided by the Sponsor regarding the composition was as follows:
Constituent % Composition Smiles
C12 alcohol 3.2 CCCCCCCCCCCCO
C14 alcohol 1.5 CCCCCCCCCCCCCCO
C12 ether monoamine 8.8 CCCCCCCCCCCCOCCCN
C14 ether monoamine 3.1 CCCCCCCCCCCCCCOCCCN
C12 ether diamine 63 CCCCCCCCCCCCOCCCNCCCN
C14 ether diamine 20 NCCCNCCCOCCCCCCCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: dissociation constant
- Unambiguous algorithm: algorithm version v12.1.0.50374

5. APPLICABILITY DOMAIN
Not reported.


6. ADEQUACY OF THE RESULT
The results are calculated with a validated QSAR model.
Principles of method if other than guideline:
The dissociation constants in water of the test item could not be performed in accordance with the regulatory methodology presented in the OECD Guidelines for Testing of Chemicals, Section 1, No. 112: “Dissociation Constants in Water” adopted 12 May 1981, and Method 830.7370 of the OCSPP Guidelines, August 1996.
Since the test item was a mixture with multiple dissociation constants, experimental testing was considered to be unreliable, therefore the dissociation constants of each constituent was predicted using appropriate modeling software.
GLP compliance:
yes
Dissociating properties:
yes
No.:
#1
pKa:
15.2
Remarks on result:
other: C12 alcohol
No.:
#2
pKa:
15.2
Remarks on result:
other: C14 alcohol
No.:
#3
pKa:
9.77
Remarks on result:
other: C12 monoamine
No.:
#4
pKa:
9.77
Remarks on result:
other: C14 monoamine
No.:
#5
pKa:
>= 8.5 - <= 10.19
Remarks on result:
other: C12 diamine
No.:
#6
pKa:
>= 8.5 - <= 10.19
Remarks on result:
other: C14 diamine

The dissociation constant for each test item constituent was evaluated using prediction software (ACD/Labs I-lab 2.0, algorithm version v12.1.0.50374).

Conclusions:
The pKa values are predicted to range from 8.50 for the etherdiamines to 15.2 for the alcohols.
Executive summary:

The dissociation constant for each test item constituent was evaluated using prediction software (ACD/Labs I-lab 2.0, algorithm version v12.1.0.50374), the pKa values are predicted to range from 8.50 for the etherdiamines to 15.2 for the alcohols.

Description of key information

The pKa values are predicted to range from 8.50 for the etherdiamines to 15.2 for the alcohols.

Key value for chemical safety assessment

Additional information