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Administrative data

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
December 15, 2017 - December 21, 2017
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 830.7840 (Water Solubility)
GLP compliance:
yes
Type of method:
flask method

Test material

Constituent 1
Chemical structure
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%
- Expiration date of the lot/batch: June, 2018

Results and discussion

Water solubility
Key result
Water solubility:
14.8 g/L
Conc. based on:
test mat.
Loading of aqueous phase:
10 other: % v:v
Incubation duration:
>= 72 - <= 120 h
Temp.:
22.6 °C
pH:
>= 8 - <= 9

Any other information on results incl. tables

Table 1. Water Saturation Concentrations (g/L) of MTDID 49220 at Ambient Temperature

Samples

Time point 1

(72 hours)

Time point 2

(96 hours)

Time point 3

( 120 hours)

 

Sample 1, Rep 1

14.3

13.6

15.6

 

Sample 1, Rep 2

12.5

13.0

15.9

 

Sample 1 Average (RPD)

13.4 (13%)

13.3 (4.5%)

15.8 (1.9%)

 

Sample 2, Rep 1

16.3

13.6

15.4

 

Sample 2, Rep 2

15.9

14.0

15.9

 

Sample 2 Average (RPD)

16.1 (2.5%)

13.8 (2.9%)

15.7 (3.2%)

 

Sample 3, Rep 1

15.6

12.8

16.4

 

Sample 3, Rep 2

16.0

12.6

16.5

 

Sample 3 Average (RPD)

15.8 (2.5%)

12.7 (1.6%)

16.5 (0.61%)

 

Intra-day Average (g/L)

15.1

13.3

16.0

 

Intra-day RSD%

9.6%

4.1%

2.7%

 

Overall Average (g/L)

 

 

14.8

Overall RSD %

 

 

9.8%

 

Applicant's summary and conclusion

Conclusions:
The water solubility concentration of MTDID 49220 was determined to be 14.8 g/L at ambient temperature (22.6 ± 0.1 °C).
Executive summary:

The water solubility of MTDID 49220 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 2 mL of MTDID 49220 test substance to the bottom of a test vial, then 20 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 three incubation time points (72, 96, and 120 hours). At the end of each time point, the vials were removed from the incubator, centrifuged, and then placed at room temperature (22.6 ± 0.1 °C) out of direct light for approximately 24 hours to equilibrate the sample temperature. The vials were centrifuged again. A single aliquot of aqueous phase was removed from the bottom of each test vessel in each time point. The pH of each sample was determined using standard litmus paper test strips. Duplicate analysis sample were prepared by dilute appropriately with 1:1 methanol:Milli-Q™ water for quantitative LC/MS/MS analysis. The average water solubility of MTDID 49220 at Time point 1, 2, and 3 were 15.1 g/L, 13.3 g/L, and 16.0g/L, respectively. The overall average was 14.8 g/L (RSD = 9.8%).

This is a guideline study conducted under GLP. Therefore, it is considered reliable without restriction (Klimisch 1) and a key study.

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