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Diss Factsheets

Administrative data

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
July 16, 2018 to July 23, 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 830.7840 (Water Solubility)
GLP compliance:
yes
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
flask method

Test material

Constituent 1
Chemical structure
Reference substance name:
1,1,2,3,3-pentafluoro-3-(heptafluoropropoxy)prop-1-ene
EC Number:
817-766-4
Cas Number:
91891-42-8
Molecular formula:
C6F12O
IUPAC Name:
1,1,2,3,3-pentafluoro-3-(heptafluoropropoxy)prop-1-ene
Test material form:
liquid
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Appearance: Clear, colorless liquid
- Source and lot/batch No.of test material: MA-3-HO-ANL1600356
- Storage condition of test material: in the dark under nitrogen away from moisture.
- Stability under test conditions: 81 days


Results and discussion

Water solubility
Key result
Water solubility:
359 µg/L
Conc. based on:
test mat.
Remarks:
Sum of the n-propyl and isopropyl isomers of MTDID 50667.
Incubation duration:
3 d
Temp.:
23 °C
Remarks on result:
other: pH not measured
Details on results:
The water saturation equilibrium (maximal water solubility) value for MTDID 50667 was achieved after 1 day of incubation and was maintained over 3 days. The average water solubility of MTDID 50667 at Time point 1, 2, and 3 were 354 ng/mL (5% RSD), 374 ng/mL (7% RSD), and 348 ng/mL (15% RSD), respectively. The overall average water solubility was 359 ng/mL (RSD = 9.6%), equivalent to 359 µg/L.

The n-propyl and isopropyl isomers of MTDID 50667 were not chromatographically resolved during analysis, therefore, the result was reported as sum of the n-propyl and isopropyl isomers of MTDID 50667.

Any other information on results incl. tables

Table 1: Summary of MTDID 50667 water solubility (ng/mL) of at ambient temperature

 

 Samples

Time point 1

(day 1)

Time point 2

(day 2)

Time point 3

(day 3)

 

Vial 1, Rep 1

372

393

289

 

Vial 1, Rep 2

362

388

292

 

Vial 1, Rep 3

334

393

279

 

Vial 1 Average (RSD%)

356 (5.5%)

391 (0.85%)

287 (2.3%)

 

Vial 2, Rep 1

358

399

380

 

Vial 2, Rep 2

385

393

377

 

Vial 2, Rep 3

356

377

NR(1)

 

Vial 2 Average (RSD%)

366 (4.4%)

389 (2.9%)

379 (0.77%)(2)

 

Vial 3, Rep 1

353

349

406

 

Vial 3, Rep 2

332

339

376

 

Vial 3, Rep 3

337

333

385

 

Vial 3 Average (RSD%)

341 (3.3%)

340 (2.5%)

389(3.9%)

 

Intra-day Average (ng/mL)

354

374

348

 

Intra-day RSD%

5.0% (N=9)

7.0% (N=9)

15% (N=8)

 

Overall Average (ng/mL)

 

 

359

Overall RSD %

 

 

9.6%

(N= 26)

 

(1) NR=Not reported. Misinjection by the instrument. No internal standard peaks observed as well as no MTDID 50667 peak.
Vial likely leaked.
(2) Reported precision is relative percent difference (RPD) for duplicate measurements.

Applicant's summary and conclusion

Conclusions:
Under the conditions of the study (average temperature 23°C), the average measured water solubility of MTDID 50667 in Milli-Q reagent water was 359 µg/L (RSD=9.6%).
Executive summary:

The water solubility of MTDID 50667 was determined using a modified shake flask technique and procedures described in OPPTS 830.7840 “Water Solubility: Column Elution Method; Shake Flask Method”.

Triplicate test vessels were prepared by adding 100 µL of MTDID 50667 test substance to the bottom of a 40 mL test vial pre- filled with water to zero-headspace. Samples were then incubated horizontally at approximately 30 °C with a shaker setting of 100 revolutions per minute (RPM) for three time points (1, 2, and 3 days). At the end of each time point, the vials were removed from the incubator, centrifuged, and then placed at room temperature (22.5 - 23.4 °C) overnight to equilibrate the sample temperature. The vials were centrifuged again prior to aliquoting for analysis. Four aliquot of aqueous phase were removed from each test vessel at each time point. Three aliquots of the sample were prepared for triplicate analysis of each test vessel. A fourth aliquot was prepared in a similar fashion and then spiked with a known amount of MTDID 50667 gas standard for analysis as a laboratory matrix spike. The samples were analyzed with purge/trap GC/MS.

The average water solubility of MTDID 50667 at Time point 1, 2, and 3 were 354 µg/L, 374 µg/L, and 348 µg/L, respectively. The overall average was 359 µg/L (RSD = 9.6%). This value represents the summed total of the n-propyl and isopropyl isomers of MTDID 50667.

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