ethyl N-acetyl-3,5-dinitro-L-tyrosinate

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2020

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

GLP compliance:

no

Type of method:

flask method

Test material

Test material information

Constituent 1

Reference substance name:

L-Tyrosine, N-acetyl-3,5-dinitro-, etyhl ester

Cas Number:

29358-99-4

Molecular formula:

C13H15N3O8

IUPAC Name:

L-Tyrosine, N-acetyl-3,5-dinitro-, etyhl ester

Results and discussion

Water solubility

Key result

Water solubility:

0.875 g/L

Conc. based on:

test mat.

Loading of aqueous phase:

4.1 g/L

Incubation duration:

72 h

Temp.:

20.02 °C

pH:

>= 5 - <= 6

Applicant's summary and conclusion

Conclusions:

The solubility of L-Tyrosine, N-acetyl-3,5-dinitro-, ethyl ester in water was determined from the measured concentrations of test item in the filtered test item solutions.
Equilibration time can be considered as approx. 1 day, as the values which were measured on the following consecutive days did not give significantly different values.
All replicates showed good correspondence. The mean test item concentration of the sam-ples (flask 2 - 6), which were used for the calculation of water solubility (at plateau) was 0.875 ± 0.028 g/L (mean ± standard deviation), corresponding to a relative standard devia-tion of 3.2 %.

No observations arousing doubts concerning the accuracy of the results and the validity of the study were made.
 

Executive summary:

The solubility of the test item L-Tyrosine, N-acetyl-3,5-dinitro-, ethyl ester in water was determined by measurement of test item concentration in the filtrated test solutions using HPLC method.

The estimated solubility in water was 822 mg/L for nominal concentration 1 g/L test item in water, tested in the validation of 19120203G (VB19120203G926). 

Therefore, the preliminary study described in the guideline was not performed. According to the guideline, the flask method was used for the determination of the solubility of the test item in water.

In the main test, one loading rate of the test item with 4.1 g/L (nominal) was chosen. Three flasks 1A - C were sampled during equilibration. Seven vessels (flasks blank, 1C (for the sampling point 72 h), Blanc and 2 – 6) were set onto the shaking apparatus immediately. After 24 ± 2 hours, flask 1B (for the sampling point 48 h) and after 48 ± 2 hours, flask 1A (for the sampling point 24 h) were set on the shaker and all flasks were shaken for further 24 ± 2 hours at room temperature. Then, flasks 1A, 1B and 2 were taken from the shaker and tempered to 20.0 ± 0.5 °C. Samples were taken after homogenising and filtered with 0.45 µm PTFE filters. The clear samples were analysed after sample preparation via HPLC.

After the analysis of the sample of day 3, the plateau was considered as reached, because of a difference of less than 15 % in the concentrations on days 2 and 3 and no upward tendency.

For organizational reasons, the flasks 2 - 6 were sampled on the following day (day 4).

No Tyndall effect (i.e. a laser beam was not scattered when transmitted through the liquid) could be observed indicating that no colloidal dispersed particles are present.

 

At the plateau, the concentration of L-Tyrosine, N-acetyl-3,5-dinitro-, ethyl ester in water had reached

 

0.875 ± 0.028 g/L at 20.2 ± 0.1 °C

= 0.875 ± 0.028 kg/m³ (SI units)

(mean value ± standard deviation of five individual vessels)