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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
14 November 2018 - 26 November 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Test method according to EEC method A.6. and OECD Guideline 105. GLP study.
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
Qualifier:
according to
Guideline:
other: ECHA "guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint specific guidance”, version 6.0, July 2017
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Key result
Water solubility:
3.2 g/L
Conc. based on:
test mat.
Loading of aqueous phase:
10 g/L
Incubation duration:
72 h
Temp.:
20 °C
pH:
5.15
Details on results:
The preliminary test indicates that even below concentration of 0.1 g/L there are still some components of test item which are not dissolved in water.
The maximum achieved concentration of test item components which can be dissolved in water at 20 ± 0.5ºC is 3.2 g/l for loading rate 10 g/L. The pH of such solution after 72 h of stirring is 5.15.


Table 1. Results of the preliminary test

0.1g in x ml of solution

0.1

0.5

1

2

10

100

1000

Soluble (+/-)

-

-

-

-

-

-

+

Approximate solubility, g/l

> 1000

1000 to 200

200 to 100

100 to 50

50 to 10

10 to 1

<0.1

Table 2. Results of test item solubility in water

Stirring time

24 h

72 h

Loading, g/l

1

5

10

1

5

10

Temperature,ºC

20.1

20.0

20.1

19.8

20.0

19.9

pH

6.35

6.35

5.97

6.36

5.31

5.15

TOC, g/l

0.391

0.936

1.103

0.382

1.581

1.662

Concentration of dissolved components,

g/l

0.747

1.788

2.107

0.730

3.020

3.175

Conclusions:
The maximum concentration of test item in water at 20ºC was 3.2 g/L for a loading rate of 10 g/L after 72 hours stirring.
Executive summary:

The water solubility test of test item pine oil 50% was performed in accordance with EEC method A.6 and OECD 105. As the test item is a multi-constituent substance (UVCB) the solubility was established as the composition of the aqueous solution formed at equilibrium at defined conditions like temperature, amount of substance added per unit volume of water (loading rate) and time and type of agitation of the test vessels according to the ECHA "guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint specific guidance”, version 6.0, July 2017. Three vessels of three loading rates (1, 5 and 10 g/L) were agitated in 20ºC and stirred with magnetic stirrer at a rate of 500 rpm. The samples were then separated using a vial-centrifuge to give the clear liquid phase and the concentration of test substance in the clear solvent phase was determined by TOC measurement method using non-dispersive infrared (NDIR) gas analyzer. Samples were analyzed after 24 and 72 hours of stirring. The preliminary test indicated that even below concentration of 0.1 g/L there were still some components of test item not dissolved in water. The maximum achieved concentration of test item components which can be dissolved in water at 20 ± 0.5ºC is 3.2 g/L for loading rate of 10 g/L after 72 h of stirring. The pH of this solution was 5.15.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
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.
Specific details on test material used for the study:
SMILES: C(=CC=C(C1)C)(C1)C(C)C
Key result
Water solubility:
5.915 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value

WSKOW predicted that the test substance has a water solubility of 5.915 mg/L at 25ºC.

Conclusions:
The calculated water solubility is 5.915 mg/L at 25ºC (EPI-Suite, EPA USA/WSKOW v1.42).
Executive summary:

The calculated water solublity at 25ºC of the test substance is 5.915 mg/L (EPI-Suite, EPA USA/WSKOW v1.42).

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
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.
Specific details on test material used for the study:
SMILES: C(=CCC(C(=C)C)C1)(C1)C
Key result
Water solubility:
4.581 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value

WSKOW predicted that the test substance has a water solubility of 4.581 mg/L at 25ºC.

Conclusions:
The calculated water solubility is 4.581 mg/L at 25ºC (EPI-Suite, EPA USA/WSKOW v1.42).
Executive summary:

The calculated water solublity at 25ºC of the test substance is 4.581 mg/L (EPI-Suite, EPA USA/WSKOW v1.42).

Endpoint:
water solubility
Type of information:
experimental study
Remarks:
Data from a publication
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
Data obtained from an acceptable standardized test method
Qualifier:
equivalent or similar to
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
not specified
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
flask method
Key result
Water solubility:
0.15 other: mmol/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: 95 % confidence limits: ± 0.015 mmol/L; Result 0.150± 0.015 mmol/L corresponds to 20.43± 2.04mg/L
Conclusions:
The water solubility of d-limonene at 25 °C is 0.150 ± 0.015 mmol/L, what corresponds to 20.43 ± 2.04 mg/L
Executive summary:

A study on water solubility on several monoterpenes was conducted using a method similar to fllask method (OECD guideline 105). Under the test conditions, the water solubility of d-limonene at 25 °C was determined to be 0.150 ± 0.015 mmol/L, what corresponds to 20.43 ± 2.04 mg/L.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
Data obtained from an acceptable standardized test method
Qualifier:
equivalent or similar to
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
not specified
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
flask method
Key result
Water solubility:
0.037 other: mmol/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: 95 % confidence limits: ± 0.004 mmol/L; Result 0.037± 0.004 mmol/L corresponds to 5.041± 0.5 mg/L
Conclusions:
The water solubility of l-alpha pinene at 25 °C is 0.037 ± 0.004 mmol/L, what corresponds to 5.04 ± 0.5 mg/L
Executive summary:

A study on water solubility on several monoterpenes was conducted using a method similar to fllask method (OECD guideline 105). Under the test conditions, the water solubility of l-alpha pinene at 25 °C was determined to be 0.037 ± 0.004 mmol/L, what corresponds to 5.04 ± 0.5 mg/L.

Endpoint:
water solubility
Type of information:
experimental study
Remarks:
Data from a publication
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
Documented study similar to an internationally accepted guideline.
Qualifier:
equivalent or similar to
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
not specified
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
flask method
Key result
Water solubility:
0.041 other: mmol/L
Conc. based on:
test mat.
Temp.:
23.5 °C
Remarks on result:
other: CL: ± 0.0007 mmol/L; Result 0.041± 0.0007 mmol/L which corresponds to 5.58± 0.09 mg/L
Conclusions:
The water solubility of d-limonene at 23.5 °C is 0.041 ± 0.0007 mmol/L, which corresponds to 5.58 ± 0.09 mg/L
Executive summary:

A study on water solubility on several monoterpenes was conducted using a method similar to fllask method (OECD guideline 105). Under the test conditions, the water solubility of d-limonene at 23.5 °C was determined to be 0.041 ± 0.0007 mmol/L, what corresponds to 5.58 ± 0.09 mg/L.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
(Documented study similar to an internationally accepted guideline)
Qualifier:
equivalent or similar to
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
not specified
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
flask method
Key result
Water solubility:
0.07 other: mmol/L
Conc. based on:
test mat.
Temp.:
23.5 °C
Remarks on result:
other: CL: ± 0.002 mmol/L; Result 0.0696± 0.002 mmol/L which corresponds to 9.48± 0.27 mg/L
Conclusions:
The water solubility of terpinolene at 23.5 °C is 0.0696 ± 0.002 mmol/L, what corresponds to 9.48 ± 0.27 mg/L
Executive summary:

A study on water solubility on several monoterpenes was conducted using a method similar to fllask method (OECD guideline 105). Under the test conditions, the water solubility of terpinolene at 23.5 °C was determined to be 0.0696 ± 0.002 mmol/L, what corresponds to 9.48± 0.27 mg/L.

Endpoint:
water solubility
Type of information:
other: Data from peer reviewed publication
Adequacy of study:
supporting study
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 data on test method
GLP compliance:
not specified
Type of method:
other: Not specified
Key result
Water solubility:
4.6 mg/L
Conc. based on:
test mat.
Remarks on result:
other: No data on test conditions
Conclusions:
The water solubility of camphene is 4.6 mg/L.
Executive summary:

The water solubility of camphene is 4.6 mg/L.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
2005
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
Study conducted similarly to OECD Guideline 105 but with deviations.
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
yes
Remarks:
no data on preliminary test; no data on pH; individual analytical determinations not reported
GLP compliance:
not specified
Type of method:
flask method
Key result
Water solubility:
12.3 mg/L
Conc. based on:
test mat.
Temp.:
298.15 K
pH:
7
Details on results:
Mutual solubilities in mole fraction of binary system (water + limonene) at 298.15 K:
- limonene in water: 0.00000163
- water in limonene: 0.0052
Conclusions:
Under the test conditions, the solubility of R(+)-limonene in water at 298.15 K was measured to be 12.3 mg/L (0.00000163 in mole fraction).

Executive summary:

A study was conducted similarly to OECD Guideline 105 using flask method to determine the solubility of R(+)-limonene in water. Under the test conditions, the solubility of R(+)-limonene in water at 298.15 K was measured to be 12.3 mg/L (0.00000163 in mole fraction).

Endpoint:
water solubility
Type of information:
experimental study
Remarks:
Data from a publication
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Principles of method if other than guideline:
- Principle of test: A dynamic method for solids reported by Miller and Hawthorne (1998) was modified to allow solubilities of liquid solutes to be rapidly determined over a wide range of temperatures and pressures.
GLP compliance:
not specified
Type of method:
other: dynamic method
Key result
Water solubility:
0 other: molar fraction
Conc. based on:
test mat.
Temp.:
298 K
Remarks on result:
other: SD= 0.1; pressure = 66 bar
Details on results:
Effect of temperature on solubilities: At ambient conditions, the mole fraction solubility of 1,8-cineole is 3.3 x 10-4. Raising the temperature to 323 K does not result in a corresponding increase in the mole fraction solubility. Rather, the rise in temperature results in a ca. 40% reduction in mole fraction solubility to. This drop in solubility with increasing temperature continues as the temperature is raised to 373 K. Only after the temperature is raised to 423 K does the mole fraction solubility start to rise, but it is still 15% less that the ambient-temperature solubility. Finally, at 473 K a significant increase in solubility is observed.

Reactivity: No degradation of 1,8-cineole was observed at any temperature.


Table 1. Mole Fraction Solubility of 1,8-Cineole in Water

T/K

P/bar

104(x2 ± SDa)

298

66

3.3 ± 0.1

323

64

1.93 ± 0.02

373

67

1.65 ± 0.04

423

68

2.8 ± 0.1

473

64

5.3 ± 0.4

a Standard deviations (SDs) are based on 10 fractions collected at each condition

Conclusions:
The water solubility of 1,8-cineole at 25 °C is 3.3x10-4 (expressed in mole fraction), which corresponds to 295.5 mg/L.
Executive summary:

The solubility of 1,8-cineole was determined in water at temperatures ranging from 298 K to 473 K using a dynamic method for solids reported by Miller and Hawthorne (1998) slightly modified to allow solubility determinations of liquid organic solutes. Analyses were performed using a HP model 5890 GC with flame ionization detection (FID). Also, representative samples were analysed with gas chromatography/mass spectrometry (GC/MS, HP 5973) and compared to standard to check if degradation of test solute occurred. At ambient conditions, the mole fraction solubility of 1,8-cineole was found to be 3.3 x 10-4. Furthermore, no degradation of test substance was observed at any temperature.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
(Documented study similar to an internationally accepted guideline)
Qualifier:
equivalent or similar to
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
not specified
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
flask method
Key result
Water solubility:
0.064 other: mmol/L
Conc. based on:
test mat.
Temp.:
23.5 °C
Remarks on result:
other: CL: ± 0.0005 mmol/L; Result 0.0637± 0.0005 mmol/L which corresponds to 8.68± 0.068 mg/L
Conclusions:
The water solubility of gamma terpinene at 23.5 °C is 0.0637 ± 0.0005 mmol/L, what corresponds to 8.68 ± 0.068 mg/L.
Executive summary:

A study on water solubility on several monoterpenes was conducted using a method similar to fllask method (OECD guideline 105). Under the test conditions, the water solubility of gamma terpinene at 23.5 °C was determined to be 0.0637 ± 0.0005 mmol/L, what corresponds to 8.68 ± 0.068 mg/L.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
Documented study similar to an internationally accepted guideline.
Qualifier:
equivalent or similar to
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
not specified
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
flask method
Key result
Water solubility:
0.018 other: mmol/L
Conc. based on:
test mat.
Temp.:
23.5 °C
Remarks on result:
other: CL: ± 0.0005 mmol/L; Result 0.0183± 0.0005 mmol/L which corresponds to 2.49± 0.07 mg/L
Conclusions:
The water solubility of d-alpha pinene at 23.5 °C is 0.0183 ± 0.0005 mmol/L, what corresponds to 2.49 ± 0.07 mg/L
Executive summary:

A study on water solubility on several monoterpenes was conducted using a method similar to fllask method (OECD guideline 105). Under the test conditions, the water solubility of d-alpha pinene at 23.5 °C was determined to be 0.0183 ± 0.0005 mmol/L, what corresponds to 2.49 ± 0.07 mg/L.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
(Documented study similar to an internationally accepted guideline)
Qualifier:
equivalent or similar to
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
not specified
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
flask method
Key result
Water solubility:
4.6 other: mmol/L
Conc. based on:
test mat.
Temp.:
23.5 °C
Remarks on result:
other: CL: ± 0.02 mmol/L; Result 4.6± 0.02 mmol/L which corresponds to 710 ± 2.7 mg/L
Conclusions:
The water solubility of alpha terpineol at 23.5 °C is 4.6 ± 0.02 mmol/L, what corresponds to 710 ± 2.7 mg/L
Executive summary:

A study on water solubility on several monoterpenes was conducted using a method similar to fllask method (OECD guideline 105). Under the test conditions, the water solubility of alpha terpineol at 23.5 °C was determined to be 4.6 ± 0.02 mmol/L, what corresponds to 710 ± 2.7 mg/L.

Description of key information

Key study: Test method according to OECD 105/EU A.6 and ECHA "guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint specific guidance. GLP study. The maximum concentration of test item in water at 20ºC was 3.2 g/L (determined by TOC analysis) for a loading rate of 10 g/L after 72 hours stirring.

Key value for chemical safety assessment

Water solubility:
3.2 g/L
at the temperature of:
20 °C

Additional information

Key study: The water solubility test of test item pine oil 50% was performed in accordance with EEC method A.6 and OECD 105. As the test item is a multi-constituent substance (UVCB) the solubility was established as the composition of the aqueous solution formed at equilibrium at defined conditions like temperature, amount of substance added per unit volume of water (loading rate) and time and type of agitation of the test vessels according to the ECHA "guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint specific guidance”, version 6.0, July 2017. Three vessels of three loading rates (1, 5 and 10 g/L) were agitated in 20ºC and stirred with magnetic stirrer at a rate of 500 rpm. The samples were then separated using a vial-centrifuge to give the clear liquid phase and the concentration of test substance in the clear solvent phase was determined by TOC measurement method using non-dispersive infrared (NDIR) gas analyzer. Samples were analyzed after 24 and 72 hours of stirring. The preliminary test indicated that even below concentration of 0.1 g/L there were still some components of test item not dissolved in water. The maximum achieved concentration of test item components which can be dissolved in water at 20 ± 0.5ºC is 3.2 g/L for loading rate of 10 g/L after 72 h of stirring. The pH of this solution was 5.15.

Supporting studies: Individual water solubilities of some components are available from experimental tests and EpiSuite calculation:

Alpha terpineol: Test method equivalent to OECD Guideline 105 (Li J, 1998). The water solubility is 710 mg/L (at 23.5 ºC).

Terpinolene: Test method equivalent to OECD Guideline 105 (Li J, 1998). The water solubility is 9.48 mg/L (at 23.5 ºC).

Cineole: Experimental value (Miller D J, 2000). The water solubility is 295.5 mg/L (at 25 ºC).

L-Limonene: EPI-Suite, WSKOW v1.42. The water solubility is 4.581 mg/L (at 25 ºC)

D-Limonene: Test method equivalent to OECD Guideline 105 (Tamura K, 2005). The water solubility is 12.3 mg/L (at 25 ºC).

D-Limonene: Test method equivalent to OECD Guideline 105 (Fichan I, 1999). The water solubility is 20.43 mg/L (at 25 ºC).

D-Limonene: Test method equivalent to OECD Guideline 105 (Li J, 1998). The water solubility is 5.58 mg/L (at 23.5 ºC).

Camphene: Peer reviewed publication (MITI, 1992). The water solubility is 4.6 mg/L.

Alpha terpinene: EPI-Suite, WSKOW v1.42. The water solubility is 5.915 mg/L (at 25 ºC).

Gamma terpinene: Test method equivalent to OECD Guideline 105 (Li J, 1998). The water solubility is 8.68 mg/L (at 23.5 ºC).

L-alpha pinene: Test method equivalent to OECD Guideline 105 (Fichan I, 1999). The water solubility is 5.04 mg/L (at 25 ºC).

D-alpha pinene: Test method equivalent to OECD Guideline 105 (Li J, 1998). The water solubility is 2.49 mg/L (at 23.5 ºC).