trisodium (2S)-2,6-bis(3-carboxylatopropanamido)hexanoate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: 23ADB/50
- Expiration date of the lot/batch: 21-11-2023

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: room temperature
- Stability under test conditions: 5 years

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

< 0.5

Temp.:

25 °C

pH:

7.5

Details on results:

The partition coefficient (n-octanol/water) of the test item was determined according to “OECD 117-Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method” at the test temperature of 25 ° C and a pH value of 7.5.
The partition coefficient (n-octanol/water) has to be calculated for every peak with RT (retention time) higher than RT of Thiourea (about 1.77 min), but under the chromatographic conditions specified in this guideline, the analyte peak elute before the Thiourea peak.
For this reason, the log Pow is not calculable.
However, all the three measurements showed a retention time much lower than the reference items (4-Acetylpyridine have a log Pow equal to 0.5). Then the log Pow of the test item “Trisodium (2S)-2.6-bis(3-carboxylatopropanamido) hexanoate” is indicated as <0.5.

Conclusions:

The log Pow of the test item “Trisodium (2S)-2.6-bis(3-carboxylatopropanamido) hexanoate” is <0.5.

Executive summary:

The partition coefficient of the test item Trisodium (2S)-2.6-bis(3-carboxylatopropanamido) hexanoate has been determined experimentally according to test guideline OECD 117.

The partition coefficient (n-octanol/water) has to be calculated for every peak with RT (retention time) higher than RT of Thiourea (about 1.77 min), but under the chromatographic conditions specified in the chapter ‘Experimental procedure’ and according to OECD 117 guidelines, the analyte peak elute before the Thiourea peak.

For this reason, the log Pow is not calculable, as is the calculation of a mean and standard deviation for the test item.

However, all the three measurements showed a retention time much lower than the reference items (4-Acetylpyridine have a log Pow 0.5). Then the log Pow of the test item “Trisodium (2S)-2.6-bis(3-carboxylatopropanamido) hexanoate” is indicated as <0.5.

The partition coefficient (n-octanol / water) (log Pow) of the test substance Trisodium (2S)-2.6-bis(3-carboxylatopropanamido) hexanoate

was determined at the test temperature of 25 °C and a pH value of 7.5.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

The test sample consists of a brown liquid contained in a 5L plastic tank. An aliquot of test sample was
used for the analysis.

Name Trisodium (2S)-2.6-bis(3-carboxylatopropanamido) hexanoate
Batch 23ADB/50
Manufacturing date November 22nd, 2018
Expiry date November 21st, 2023

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

ca. -2.94

Temp.:

20 °C

pH:

7

Conclusions:

Under the chromatographic conditions specified in the chapter 'Experimental procedure' and according to OECD 107 guidelines, the log Powof the test item "Trisodium (2S)-2.6-bis(3-carboxylatopropanamido) hexanoate" at pH=7 and 20°C±1°C proved to be <-2. with a calculated value of -2.94.

Executive summary:

The aim of the study was to determine the partition coefficient (n-octanol/water) P_owof the test item "TRISODIUM (2S)-2.6-BIS(3-CARBOXYLATOPROPANAMIDO)HEXANOATE" according to OECD 107 guideline at pH 7.

Test vessels containing the two-phase system were placed in a mechanical shaker at the set temperature. After a set mixing time and the phase separation, the test substance concentrations were determined in both phases and the total quantity of test substance present was calculated and compared to the amount initially added.

The test for the determination of Pow was carried out in temperature range (20±1)°C. Two sample solutions for each volume ratio of the 2 phases were performed.

An HPLC-UV method was applied to quantify the active substance TRISODIUM (2S)-2.6-BIS(3-CARBOXYLATOPROPANAMIDO) HEXANOATE coming from the aqueous and the octanol phase. All the determinations have been performed at pH = 7 and used for the partition coefficient determination at this pH.

Under the chromatographic conditions specified in the chapter 'Experimental procedure' and according to OECD 107 guidelines, the log P_owof the test item "Trisodium (2S)-2.6-bis(3-carboxylatopropanamido) hexanoate" at pH=7 and 20°C±1°C proved to be <-2. with a calculated value of -2.94.

Description of key information

The partition coefficient (n-octanol / water) (log Pow) of the test substanceTrisodium (2S)-2.6-bis(3-carboxylatopropanamido) hexanoate

was determined at the test temperature of 20 °C and a pH value of 7.

Key value for chemical safety assessment

Log Kow (Log Pow):

-2.94

at the temperature of:

20 °C