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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
November 21, 2013 - December 2, 2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline study under GLP with acceptable restrictions
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
Deviations:
yes
Remarks:
see extra info under principles of method.
Principles of method if other than guideline:
EPA OPPTS 830.7840 and OECD 105 indicate that solubility test system vials should be agitated at 30°C for a given incubation time, followed by equilibration at the test temperature (ambient) for 24 hours with suggested incubation times of one day, two days, and three days. Because the test material was administered as a neat gas, incubation on an orbital shaker was done at ambient conditions to prevent the vial contents from pressurizing. Incubation times were increased to compensate for the ambient agitation.
GLP compliance:
yes
Type of method:
flask method
Water solubility:
272 µg/L
Temp.:
22.4 °C
Remarks on result:
other: pH was not measured
Details on results:
Water solubility reported as ng/mL. pH was not measured. Daily average incubation temperatures ranged from 21.7°C-23.3°C. The average temperature over the course of the study was 22.4°C.

Triplicate samples were incubated for five time points (4, 5, 6, 11 and 12 days) at ambient temperature (21.7 - 23.3 °C). Triplicate analysis was performed for each sample at each time point. The average measured solubility for day 4 was 225 (188 -257) ng/mL; the average measured solubility for day 5 was 303 (246 - 420) ng/mL; the average measured solubility for day 6 was 408 (321- 492) ng/mL; the average measured solubility for day 11 was 191 (164 - 256) ng/mL; and the average measured solubility for day 12 was 204 (163- 321) ng/mL. The average %RSD for days 4, 5, 6, 11 and 12 were 12%, 17%, 14%, 39% and 23%, respectively. An overall average value of 272 ng/mL was reported. The overall %RSD was 33% (Table 2).

L-21609 is a gas at ambient temperature. During the twelve-day course of the study, approximately 75% of the dosed test material was lost as indicated by headspace measurements (Table 3). However, the measured headspace concentrations demonstrated that the test substance was present in the test system vials in great excess of what was measured in the water. Therefore, a constant source of L-21609 was available to the test system throughout the twelve-day study and the reported water concentrations represent an equilibrium solubility concentration under the experimental conditions.

Additionally, sample chromatograms detected the presence of a compound suggestive of a fluorinated amide, a possible hydrolysis product of the test material.

Therefore, the solubility values reported here represent the maximum obtainable L-21609 concentration in water under forced conditions (excess test material present in the vial) and represent an equilibrium concentration of two separate processes: transfer of the L-21609 from the headspace into the aqueous phase and the suggested hydrolysis of the heptafluoroisobutyrylnitrile to the heptafluoroisobutyrylamide.

Table 2. Water solubility results of L-21609

Solubility Concentration (ng/mL)(1)

Samples

Time Point 1

(Four Days)

Time Point 2 (Five Days)

Time Point 3

(Six Days)

Time Point 4

(Eleven Days)

Time Point 5

(Twelve Days)

Vial 1, rep 1

257

420

457

193

321

Vial 1, rep 2

207

251

418

256

203

Vial 1, rep 3

226

246

348

175

184

Vial 1 Average

233

306

408

208(2)

236

Vial 1 RSD%

11

32(3)

14

21

31

Vial 2, rep 1

247

290

492

242

178

Vial 2, rep 2

254

325

410

235

181

Vial 2, rep 3

215

266

434

256

196

Vial 2 Average

239

294

445

244

185

Vial 2 RSD%

8.7

10

9.4

4.3

5.3

Vial 3, rep 1

227

320

436

NR

227

Vial 3, rep 2

190

303

321

179

163

Vial 3, rep 3

188

306

354

164

179

Vial 3 Average

202

310

370(2)

172

190

Vial 3 RSD%

11

3.0

16

8.9

18

Intra-day Average

225

303

408

 

191

204

Intra-day %RSD

12

17

14

39(3)

23

Inter-day Average

272

Inter-day %RSD

33(3)

(1) Results are considered accurate to within the calculated analytical method uncertainty for L-21609 of ±31%.

(2) The laboratory matrix spike recovery associated with this test system vial was less than 70%.

(3) The measured precision did not meet the acceptance criteria set forth in the study protocol: intra-day and inter-day %RSD <25%.

Table 3. Measured Headspace Concentrations of L-21609.

L-21609 Headspace Concentration (ng/cc)

Samples

Time Point 1

(Four Days)

Time Point 2

 (Five Days)

Time Point 3

(Six Days)

Time Point 4

(Eleven Days)

 

Time Point 5

(Twelve Days)

Vial 1, rep 1

6,410,000

5,680,000

3,430,000

2,210,000

1,940,000

Vial 1, rep 2

6,110,000

4,750,000

3,110,000

2,090,000

2,000,000

Vial 1 Average

6,260,000

5,220,000

3,270,000

2,150,000

1,970,000

Vial 1 RSD%

4.9

18

9.6

5.3

2.9

 

Vial 2, rep 1

5,720,000

4,540,000

2,540,000

2,370,000

2,080,000

Vial 2, rep 2

5,900,000

4,980,000

3,430,000

2,210,000

1,940,000

Vial 2 Average

5,810,000

4,760,000

2,940,000

2,270,000

1,980,000

Vial 2 RSD%

3.2

9.3

27

8.9

10

 

Vial 3, rep 1

6,320,000

4,170,000

2,490,000

1,890,000

1,810,000

Vial 3, rep 2

6,180,000

4,660,000

3,280,000

1,850,000

1,910,000

Vial 3 Average

6,250,000

4,410,000

2,890,000

1,870,000

1,860,000

Vial 3 RSD%

2.3

11

27

2

5.4

 

Intra-day Average

6,110,000

4,800,000

3,030,000

2,100,000

1,940,000

%RSD (N=6)

4.2

11

14

9.5

4.9

% Theoretical Neat Gas(1)

76.6

60.2

38

26.3

24.3

(1) Concentration of the neat gas dosed into the test system vial = 7,980,000 ng/cc.

Conclusions:
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Under conditions of this study, the average measured water solubility of L-21609 is 272 ng/mL.
Executive summary:

The solubility of L-21609 in Milli-Q water was determined using a modified Shake Flask method according to OPPTS 830.7840. Triplicate samples were incubated for 4, 5, 6, 11 and 12 days at ambient temperature (approximately 22 °C). Samples were equilibrated at room temperature for 30 minutes prior to analysis. Concentrations were analyzed in triplicate using a purge and trap gas chromatography/mass spectrometry (GC/MS).

 

L-21609 has an average measured water solubility of 272 ng/mL at approximately 22˚C, as an average of day 4, 5, 6,11 and 12 measurements. The overall %RSD was 33%.

 

L-21609 is a gas at ambient temperature. During the twelve-day course of the study, approximately 75% of the dosed test material was lost as indicated by headspace measurements. However, the measured headspace concentrations demonstrated that the test substance was present in the test system vials in great excess of what was measured in the water. Additionally, sample chromatograms detected the presence of a compound suggestive of a fluorinated amide, a possible hydrolysis product of the test material. Therefore, the solubility values reported here represent the maximum obtainable L-21609 concentration in water under forced conditions (excess test material present in the vial) and represent an equilibrium concentration of two separate processes: transfer of the L-21609 from the headspace into the aqueous phase and the suggested hydrolysis of the heptafluoroisobutyrylnitrile to the heptafluoroisobutyrylamide.

 

This is a modified guideline study conducted under GLP compliance. The modification was necessary to accommodate gaseous samples. The method had a ± 31% uncertainty. Therefore, it is considered reliable with restrictions.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
August 25, 2020 - August 31, 2020
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
GLP compliance:
yes
Type of method:
flask method
Specific details on test material used for the study:
Name of test material (as cited in study report): MTDID 37480, L-22152
- Physical state: White solid at ambient temperature (22-23°C)
- Analytical purity: 97.7%
- Expiration date of the lot/batch: October 30, 2021
Key result
Water solubility:
17 800 mg/L
Conc. based on:
test mat.
Loading of aqueous phase:
75 000 mg/L
Incubation duration:
>= 3 d
Temp.:
23.6 °C
Remarks on result:
other: RSD% = 3.9%, pH not measured
Details on results:
Loading of approximately 0.0750 g of MTDID 37480 (test substance) filled with 1 mL Milli-Q reagent water (test solvent). Water solubility reported as µg/mL. The average daily ambient temperature ranged from 23.5-23.7°C. The average temperature over the course of the study was 23.6°C.

Triplicate samples were incubated for 3 time points (1, 2 and 3 days) at ambient temperature (23.5-23.7 °C). Triplicate analysis was performed for each sample at each time point.

MTDID 37480 has a minimum measured water solubility of 16300 µg/mL and maximum measured water solubility of 20000 µg/mL. The average measured solubility for day1 was 17900 µg/mL with %RSD of 3.2% (n=9); the average measured solubility for day 2 was 17500 µg/mL with %RSD of 2.9% (n=9); the average measured solubility for day 3 was 18000 µg/mL with %RSD of 5.1% (n=9). An overall average value of 17800 µg/mL was reported. The overall %RSD was 3.9% (n=27) (See Table 2).

Table 2. Water solubility results of MTDID 37480

Solubility Conc. (µg/mL)

Solubility Conc. (µg/mL)

Solubility Conc. (µg/mL)

Solubility Conc. (µg/mL)

Samples

Time Point 1

(One Day)

Time Point 2 (Two Days)

Time Point 3

(Three Days)

Inter-day Average

Vial 1, rep 1

17600

18100

20000

 

Vial 1, rep 2

17800

17700

19000

 

Vial 1, rep 3

17900

17800

17700

 

Vial 1 Average

17800

17900

18900

 

Vial 1 RSD%

0.70%

1.3%

6.0%

 

 

 

 

 

Vial 2, rep 1

18000

17300

18200

 

Vial 2, rep 2

19200

17800

17800

 

Vial 2, rep 3

17800

17500

17800

 

Vial 2 Average

18300

17500

17900

 

Vial 2 RSD%

4.1%

1.3%

1.3%

 

 

 

 

 

Vial 3, rep 1

16900

16300

17200

 

Vial 3, rep 2

17900

17300

17500

 

Vial 3, rep 3

17800

17400

17200

 

Vial 3 Average

17500

17000

17300

 

Vial 3 RSD%

3.2%

3.5%

0.93%

 

 

 

 

 

Intra-day Average

17900

17500

18000

 

Intra-day %RSD

3.2%

2.9%

5.1%

 

Inter-day Average

 

 

 

17800

Inter-day %RSD

 

 

 

3.9%

 

Conclusions:
Under the conditions of the study (average temperature 23.6°C), the average measured inter-day solubility concentration of MTDID 37480 in Milli-Q reagent water was 17800 µg/mL (RSD=3.9%).
Executive summary:

The water solubility of MTDID 37480 was determined using a shake flask method according to OPPTS 830.7840 “Water Solubility: Column Elution Method; Shake Flask Method” and OECD Guideline for Testing of Chemicals, Test No. 105 “Water Solubility”.

Triplicate samples were incubated for three time points at approximately 30°C with a shaker setting of 100 revolutions per minute (RPM). Test vessels were pulled at time intervals and samples were then centrifuged at 10000 rpm for 10 minutes upon removal from the incubator. After centrifugation, vials were stored at room temperature ( 23.5-23.7°C) for a minimum of 24 hours to equilibrate to ambient temperature., The test system vials were centrifuged again at 10000 rpm for 10 minutes prior to analysis. Each test vessel was analyzed in triplicate by GC/MS. Under conditions of this study, the average measured water solubility of MTDID 37480 was 17800 mg/L (3.9% RSD). The overall method uncertainty was calculated to be 8.1% at the 95% confidence interval using the standard deviation of replicate data.

This is a guideline study conducted under GLP compliance. Therefore, it is considered reliable without restriction.

Description of key information

C4 F-isonitrile has a maxium measured water solubility of 272 µg/L (33% RSD) at approximately 22˚C under forced condition. Once in solution, C4 F-isonitrile hydrolyzed to form amide. The amide (MTDID 37480) has a measured water solubility of 17800 mg/L (3.9% RSD ) at average temperature 23.6°C.


Key value for chemical safety assessment

Water solubility:
272 µg/L
at the temperature of:
22 °C

Additional information

C4 F-isonitrile is a gas at ambient temperature. Once in solution, the dissolved C4 F-isonitrile hydrolyzed to form amide. Therefore, water solubility of C4 F-isonitrile and heptafluoropropylamide (MTDID 37480) were investigated.

A study was conducted to determine the solubility of C4 F-isonitrile (L-21609) in Milli-Q water under forced conditions using a modified Shake Flask method according to OPPTS 830.7840. Triplicate samples were incubated for 4, 5, 6, 11 and 12 days at ambient temperature (approximately 22 °C). Samples were equilibrated at room temperature for 30 minutes prior to analysis by purge and trap gas chromatography/mass spectrometry. C4 F-isonitrile has an average measured water solubility of 272 µg/L (33% RSD) at approximately 22˚C. This solubility value represented the maximum obtainable C4 F-isonitrile concentration in water under forced conditions and represent an equilibrium concentration of two separate processes: transfer of the C4 F-isonitrile from the headspace into the aqueous phase and the suggested hydrolysis of the C4 F-isonitrile to the amide (MTDID 37480). This is a modified guideline study conducted under GLP compliance. The modification was necessary to accommodate gaseous samples. Therefore, It is considered reliable with restriction and a key study.

The water solubility of heptafluoropropylamide (MTDID 37480) was determinedusing a shake flask method according to OPPTS 830.7840 “Water Solubility: Column Elution Method; Shake Flask Method” and OECD Guideline for Testing of Chemicals, Test No. 105 “Water Solubility”. Triplicate samples were incubated for 1, 2, and 3 days at approximately 30°C with a shaker setting of 100 revolutions per minute. Test vessels were pulled at time intervals and samples were then centrifuged, equilibrate to ambient temperature (23.5-23.7°C) for a minimum of 24 hours. The test system vials were centrifuged again prior to analysis bygas chromatography/mass spectrometry. Under conditions of this study, the average measured water solubility of MTDID 37480 was 17800 mg/L (3.9% RSD). This is a guideline study conducted under GLP compliance. Therefore, it is considered reliable without restriction and a key study.