N-methyldiallylamine

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Feburary 28, 2018 - March 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

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

Test material information

Constituent 1

Reference substance name:

N-methyldiallylamine

EC Number:

219-354-4

EC Name:

N-methyldiallylamine

Cas Number:

2424-01-3

Molecular formula:

C7H13N

IUPAC Name:

methylbis(prop-2-en-1-yl)amine

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Lot 20160912
- Purity: 99.2%
- Density: 0.789 g/mL
- Expiration date of the lot/batch: June, 2018

Study design

Analytical method:

high-performance liquid chromatography

mass spectrometry

Results and discussion

Partition coefficient

Key result

Type:

Pow

Partition coefficient:

1.28

Temp.:

23.6 °C

pH:

6

Remarks on result:

other:

Remarks:

RSD% = 16% (n =12)

Details on results:

MTDID 49220 has measured Kow range from 0.944 - 1.57 for octanol-water ratios of 1:1, 1:2 and 2:1 (v/v). The overall average Kow is 1.28 (RSD% = 16%, n=12), calculates to log Kow of 0.107.

The total measured MTDID 49220 in the water and n-octanol phases had recoveries in the range of 77.3% to 88.3% (data not shown) compared to the dosed MTDID 49220.

Any other information on results incl. tables

Table 1: Summary of n-Octanol/Water Partition Coefficient (Kow) for MTDID 49220

 

Ratio (n-Octanol: Aqueous)	Sample	Replicate	Conc. (ng/mL) in water phase	Conc.(ng/mL) in octanol phase	Kow	Avg. Kow
1:1	1	1	1330	1940	1.46
1:1	1	2	1400	1940	1.39	1.42
1:1	2	1	1560	1940	1.24
1:1	2	2	1560	1860	1.19	1.22
1:2	1	1	1070	1010	0.944
1:2	1	2	1060	1020	0.962	0.953
1:2	2	1	936	1220	1.30
1:2	2	2	973	1200	1.23	1.27
2:1	1	1	1960	2380	1.21
2:1	1	2	1980	2540	1.28	1.25
2:1	2	1	1660	2600	1.57
2:1	2	2	1650	2590	1.57	1.57
Overall Average					1.28
Overall RSD%					16% (n = 12)

 

Applicant's summary and conclusion

Conclusions:

The Kow of MTDID 49220 was determined to be 1.28 at ambient temperature (23.6 ± 0.3 °C).

Executive summary:

The n-Octanol/Water Partition Coefficient (Kow) of MTDID 49220 was determined according to U.S EPA guidance document OPPTS 830.7550 "Partition Coefficient (n-Octanol/Water), Shake Flask Method".

Duplicate samples of MTDID 49220 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 over 5 minutes at 30 RPM to ensure proper mixing of the test system solvents. The samples were then centrifuged at 1500 RPM for 10 minutes to ensure a clear separation of the aqueous and organic phases. Analysis samples were then prepared by first removing duplicate aliquots from the octanol phase, followed by removing duplicate aliquots of the aqueous phase. The sample aliquots were then appropriately diluted and analyzed using LC/MS/MS.

The determined Kow values ranged from 0.944 to 1.57 for all three octanol/water ratios. The overall average Kow was 1.28 (overall RSD% = 16%), calculates to log Kow of 0.107.

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.