1,1'-(1,3-phenylenedicarbonyl)bis[2-methylaziridine]

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

January 22, 2018 - Feburary 06, 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

GLP compliance:

no

Other quality assurance:

ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)

Type of method:

flask method

Test material

Test material information

Constituent 1

Reference substance name:

1,1'-(1,3-phenylenedicarbonyl)bis[2-methylaziridine]

EC Number:

231-617-5

EC Name:

1,1'-(1,3-phenylenedicarbonyl)bis[2-methylaziridine]

Cas Number:

7652-64-4

Molecular formula:

C14H16N2O2

IUPAC Name:

2-methyl-1-[3-(2-methylaziridine-1-carbonyl)benzoyl]aziridine

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Physical Description: Solid when frozen, viscous liquid at RT
- Source and lot/batch No.of test material: 3M; TN18-0007-1/1
- Expiration date of the lot/batch: 1/9/19
- Purity: 95.6%
- Storage condition of test material: Freezer

Results and discussion

Water solubility

Key result

Water solubility:

51.5 mg/L

Conc. based on:

test mat.

Loading of aqueous phase:

25 g/L

Incubation duration:

>= 24 - <= 161 h

Temp.:

25 °C

pH:

>= 5 - <= 6

Remarks on result:

other:

Remarks:

% RSD = 27%. Temperature not reported, but assumed to be ambient room temperature.

Details on results:

The water saturation equilibrium (maximal water solubility) value for 1,1'-isophthaloylbis(2-methylaziridine) was achieved after 1 day of incubation and was maintained over 7 days. The average water solubility of 1,1'-isophthaloylbis(2-methylaziridine) at Time point 1, 2, 3, and 4 were 59.1 mg/L (25% RSD) , 54.7 mg/L (26% RSD), 42.8 mg/L (33% RSD) and 49.3 mg/L (22% RSD), respectively. The overall average was 51.5 mg/L (RSD = 27%).

A shift in the pH of water samples to slightly acidic (~ pH 5-6) was observed using pH paper.

Any other information on results incl. tables

Table 1. Water Saturation Concentrations (mg/L) of 1,1'-isophthaloylbis(2-methylaziridine)

Samples	Time point 1 (24 hours)	Time point 2 (48 hours)	Time point 3 ( 137 hours)	Time point 4 ( 161 hours)
Sample 1, Rep 1	78.7	40.1	46.1	36.1
Sample 1, Rep 2	76.6	36.8	70.1	37.1
Sample 1 RPD%	2.7%	8.6%	41%	2.7%
Sample 2, Rep 1	45.3	55.1	39.4	54.5
Sample 2, Rep 2	45.9	55.0	34.5	48.8
Sample 2 RPD%	1.3%	8.7%	13%	11%
Sample 3, Rep 1	51.7	73.6	34.9	61.2
Sample 3, Rep 2	56.5	62.4	32.0	58.2
Sample 3 RPD%	8.9%	16%	8.7%	5.0%
Intra-day Average (mg/L)	59.1	54.7	42.8	49.3
Intra-day RSD%	25%	26%	33%	22%
Overall Average (mg/L)					51.1
Overall RSD %					27%

 

Applicant's summary and conclusion

Conclusions:

The water solubility of 1,1'-isophthaloylbis(2-methylaziridine) was determined to be 51.5 mg/L (± 27%RSD) at ambient temperature.

Executive summary:

The water solubility of 1,1'-isophthaloylbis(2-methylaziridine) was determined according to the U.S. EPA guidance document OPPTS 830.7840 “Water Solubility: Column Elution Method; Shake Flask Method”.

Triplicate samples were prepared by adding 0.250 g of test substance to the bottom of a test vial, then 10 mL of Milli-Q™ water was added to each vial. Samples were then incubated in an orbital shaker at approximately 30 °C and at a setting of 100 revolutions per minute (RPM) for four incubation time points (24, 48, 137 and 161 hours). At the end of each time point, the vials were removed from the incubator, centrifuged, and then placed at room temperature for approximately 24 hours to equilibrate the sample temperature. The vials were centrifuged again. Duplicate aliquots of aqueous phase were removed, diluted 10,000-fold in acetonitrile, and analyzed via LC/MS/MS.

The water saturation equilibrium (maximal water solubility) value for 1,1'-isophthaloylbis(2-methylaziridine) was achieved after 1 day of incubation and was maintained over 7 days. The average water solubility of 1,1'-isophthaloylbis(2-methylaziridine) at Time point 1, 2, 3, and 4 were 59.1 mg/L (25% RSD) , 54.7 mg/L (26% RSD), 42.8 mg/L (33% RSD) and 49.3 mg/L (22% RSD), respectively. The overall average was 51.5 mg/L (RSD = 27%).

This is a guideline study, however, not conducted under GLP compliance. The test results had high variation for intra-sample and intra-day measurements. Therefore, it is considered reliable with restriction (Klimisch 2) and a key study.