Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
January 30, 2018 - Feburary 7, 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report Date:
2018

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
GLP compliance:
no
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
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

Study design

Analytical method:
high-performance liquid chromatography
mass spectrometry

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
1.74
Temp.:
22 °C
Remarks on result:
other: pH not measured
Details on results:
The determined Kow for 1,1'-isophthaloylbis(2-methylaziridine) ranged from 48.0 - 66.1 for all three n-octanol: water ratios. The overall average Kow was 54.6, corresponding to log Kow of 1.74.

Any other information on results incl. tables

Table 1. Kow measurement for 1,1'-isophthaloylbis(2-methylaziridine)

Component

rep

Octanol Conc.

(ng/mL)

Water Conc.

(ng/mL)

Kow

Ratio = 1:1

 

 

 

 

Vial #1

1

0.0448

0.000970

 

Vial #1

2

0.0419

0.000838

 

Avg vial #1

 

0.0434

0.000904

48.0

Vial #2

1

0.0427

0.000784

 

Vial #2

2

0.0474

0.000933

 

Avg vial #2

 

0.0451

0.000859

52.5

 

 

 

 

 

Ratio = 1:2

 

 

 

 

Vial #1

1

0.0451

0.000868

 

Vial #1

2

0.0427

0.000814

 

Avg vial #1

 

0.0439

0.000841

52.2

Vial #2

1

0.0388

0.000790

 

Vial #2

2

0.0455

0.000946

 

Avg vial #2

 

0.0422

0.000868

48.6

 

 

 

 

 

Ratio = 2:1

 

 

 

 

Vial #1

1

0.0510

0.000851

 

Vial #1

2

0.0485

0.000799

 

Avg vial #1

 

0.0498

0.000825

60.3

Vial #2

1

0.0488

0.000716

 

Vial #2

2

0.0508

0.000791

 

Avg vial #2

 

0.0498

0.000754

66.1

 

 

 

 

 

Overall Average  

Kow

 

 

 

54.6

Overall RSD%

 

 

 

13%

 

Applicant's summary and conclusion

Conclusions:
The measured log Kow for 1,1'-isophthaloylbis(2-methylaziridine) was 1.74 at 22±2 °C.
Executive summary:

The n-Octanol/Water Partition Coefficient (log Kow) of 1,1'-isophthaloylbis(2-methylaziridine) was determined according to U.S EPA guidance document OPPTS 830.7550 "Partition Coefficient (n-Octanol/Water), Shake Flask Method".

Duplicate samples of test substance were prepared in each of the three octanol/water ratios (1:1, 1:2, and 2:1). The samples were rotated 180 ° about their transverse axis for more than 50 rotations for 5 minutes at > 25 RPM (nominal 125 rotations) to ensure proper mixing of the test system solvents. After rotations, the test vessels were centrifuged for at least 15 minutes at a setting of 1000 RPM to ensure a visibly clear separation of the octanol and water layers. Analysis samples were prepared by carefully removing duplicate aliquots from the octanol layer and duplicate aliquots form the water layer.  The sample aliquots were serially diluted with acetonitrile and analyzed by LC/MS/MS.

The determined Kow for 1,1'-isophthaloylbis(2-methylaziridine) ranged from 48.0 - 66.1 for all three n-octanol: water ratios. The overall average Kow was 54.6 (RSD% = 13). The log Kow was 1.74.

This is a guideline study. Although it was not conducted under GLP compliance, the study was well documented, and achieved good accuracy and precision. Therefore, it is considered reliable without restrictions.