Octadecanoic acid, reaction products with diethylenetriamine and urea, acetates

Dissociation constant

Link to relevant study record(s)

Reference

Endpoint:

dissociation constant

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2013

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: This study was conducted in a facility operating to Good Laboratory Practice (GLP) within the national GLP monitoring programme. However, no experimental testing was carried out.

Principles of method if other than guideline:

Dissociation constant was estimated using QSAR

GLP compliance:

yes

Specific details on test material used for the study:

Identification: FAT #: 93580/A
Description: Extremely pale yellow waxy solid
Batch: 0022357000
Purity: 94.3%
Expiry / Retest Date: 15 December 2015
Storage Conditions: Room temperature in the dark

Dissociating properties:

yes

No.:

#1

pKa:

8.76

Temp.:

20 °C

Remarks on result:

other: amine functional groups

No.:

#2

pKa:

10.55

Temp.:

20 °C

Remarks on result:

other: Amine functional groups

No.:

#3

pKa:

4.79

Temp.:

20 °C

Remarks on result:

other: Carboxylic groups

None

Conclusions:

Using the software, the dissociation constants of the test item were estimated to be 8.76 ± 0.19 and 10.55 ± 0.60 for the amine functional groups
and 4.79 ± 0.10 for the carboxylic acid functional group. The estimated dissociation constants for the amide functional groups (pKa’s greater than 14 and less than 0) were considered to be environmentally irrelevant.

Executive summary:

The purpose of this study was to evaluate the dissociation constants of the test item in water.

Due to the complex nature and low solubility of FAT #: 93580/A in water, it was considered that determination of the dissociation constants in water according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981 was not feasible.

Therefore, the dissociation constants in water of the main constituent (ten components) of the test item have been 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.

The test item would be expected to dissociate in aqueous solution and thus the structures for the parent organic amines and carboxylic acid functional groups have been used for the purpose of estimating the dissociation constants of the test item.

Using the software, the dissociation constants of the test item were estimated to be 8.76 ± 0.19 and 10.55 ± 0.60 for the amine functional groups and 4.79 ± 0.10 for the carboxylic acid functional group.

Description of key information

Due to the complex nature and low solubility of FAT #: 93580/A in water, it was considered that determination of the dissociation constants in water according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981 was not feasible. Therefore, the dissociation constants in water of the main constituent (ten components) of the test item has been 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.The test item would be expected to dissociate in aqueous solution and thus the structures for the parent organic amines and carboxylic acid functional groups have been used for the purpose of estimating the dissociation constants of the test item. Using the software, the dissociation constants of the test item were estimated to be 8.76 ± 0.19 and 10.55 ± 0.60 for the amine functional groups and 4.79 ± 0.10 for the carboxylic acid functional group.