1,1,1,3,3,3-hexafluoro-2-methoxypropane

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

Not Reported

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Principles of method if other than guideline:

No details on methods used but work performed at a prominent National research laboratory.

GLP compliance:

no

Type of method:

other: Not Reported

Specific details on test material used for the study:

CH3OCH(CF3)2

Key result

Water solubility:

1 400 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

pH:

> 6 - < 8

Details on results:

Reported as 0.14 grams per 100 grams water.

Conclusions:

The solubility of the test substance in water is reported to be 1400 mg/L at 25 deg C.

Executive summary:

In a peer-reviewed scientific journal, the authors from a prominent National research laboratory reported a water solubility of 1400 mg/L at 25 deg C for the substance.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

15 May 2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE: US EPA WSKowWin v1.42

2. MODEL (incl. version number): WSKowWin v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: COC(C(F)(F)F)C(F)(F)F

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: A journal article that describes the methodology used is available at: Meylan, W.M. P.H. Howard and R.S. Boethling.   1996.  Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106. The WSKOWWIN program estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (log Kow). If no log Kow is entered by the user, one is estimated according to the method described in Meylan, W.M. and P.H. Howard.  1995.  Atom/fragment contribution method for estimating octanol-water partition coefficients.  J. Pharm. Sci. 84: 83-92. A reported accuracy for this method, when no measured melting point is available, is as follows:

- n = 1450
- r2 = 0.934
- Std. Dev. = 0.585
- Avg. Dev. = 0.442

5. APPLICABILITY DOMAIN: There is no universally accepted definition of the model domain but the model is reported to be most reliable when the target substance falls within the molecular weight range of the training set and/or that have more instances of a given fragment than the maximum for all training set compounds used to estimate the log Kow. In that regard, the target substance, with a molecular weight of 182.07 and C, CH, CH3, O, and F fragments, falls well within the training set having a large number of substances with molecular weights in the 50 to 200 range a large number of compounds with like frangments. In addition, the software did not apply any "correction factors" thus indicating that the substance was within the domain.

6. ADEQUACY OF THE RESULT: The predicted water solubility was 1540 mg/L. This value compares nicely with a reliable measured water solubility reported in the literature of 1400 mg/L.

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR Estimate Using US EPA WSKowWIN v1.42

GLP compliance:

no

Type of method:

other: QSAR Estimate

Specific details on test material used for the study:

SMILES : COC(C(F)(F)F)C(F)(F)F
CHEM : 1,1,1,3,3,3-Hexafluoro-2-methoxypropane
MOL FOR: C4 H4 F6 O1
MOL WT : 182.07

Key result

Water solubility:

1 540 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

pH:

> 6 - < 8

Conclusions:

The solubility of the test substance is estimated to be 1540 mg/L at 25 deg C.

Executive summary:

QSAR estimation using U.S. EPA WSKowWIN v1.42 predicts a water solubility of 1540 mg/L at 25 deg C for the substance.

Reference 3

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

15 May 2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE: US EPA WaterNT v1.01

2. MODEL (incl. version number): WaterNT v1.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: COC(C(F)(F)F)C(F)(F)F

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: WATERNT uses a "fragment constant" methodology to predict water solubility.  In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the solubility estimate. WATERNT’s methodology is called the Atom/Fragment Contribution (AFC) method.  Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values. The methodology is identical to the one used in the KOWWIN Program described in Meylan, W.M. and P.H. Howard.  1995.  Atom/fragment contribution method for estimating octanol-water partition coefficients.  J. Pharm. Sci. 84: 83-92. A reported accuracy for this method is as follows:

- n = 4636
- r2 = 0.815
- Std. Dev. = 1.045
- Avg. Dev. = 0.796

5. APPLICABILITY DOMAIN: There is no universally accepted definition of the model domain but the model is reported to be most reliable when the target substance falls within the molecular weight range of the training set and/or that have more instances of a given fragment than the maximum for all training set compounds used to estimate the log Kow. In that regard, the target substance, with a molecular weight of 182.07 and C, CH, CH3, O, and F fragments, falls well within the training set having a molecular weight range of 30.30 to 627.62 and a large number of compounds with like frangments.

6. ADEQUACY OF THE RESULT: The predicted water solubility was 763.79 mg/L. This value is within the model's reported Std. Dev. of a reliable measured water solubility reported in the literature of 1400 mg/L.

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR Estimate Using US EPA WaterNT v1.01.

GLP compliance:

no

Type of method:

other: QSAR Estimate

Specific details on test material used for the study:

SMILES : COC(C(F)(F)F)C(F)(F)F
CHEM : 1,1,1,3,3,3-Hexafluoro-2-methoxypropane
MOL FOR: C4 H4 F6 O1
MOL WT : 182.07

Key result

Water solubility:

763.79 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

pH:

> 6 - < 8

Conclusions:

The water solubility of the test substance is estimated to be 763.79 mg/L at 25 deg C.

Executive summary:

QSAR estimation using U.S. EPA WaterNT v1.01 predicts a water solubility of 763.79 mg/L at 25 deg C for the substance.

Description of key information

In a peer-reviewed scientific journal, the authors from a prominent National research laboratory reported a measured water solubility of 1400 mg/L at 25 deg C for the substance. This value is in line with QSAR estimates using US EPA WSKowWIN v1.42 and WaterNT v1.02 of 1540 mg/L at 25 deg C and 763.79 mg/L at 25 deg C, respectively.

Key value for chemical safety assessment

Water solubility:

1 400 mg/L

at the temperature of:

25 °C