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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
weight of evidence
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:
weight of evidence
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:
weight of evidence
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:
weight of evidence
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:
weight of evidence
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:
weight of evidence
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:
weight of evidence
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:
weight of evidence
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.

Description of key information

Weight of evidence: Individual water solubilities of the main components are available from experimental tests and EpiSuite calculation. The water solubility range of the main components is between 4.58 and 9.5 mg/L. The water solubility of the test substance has been determined to be the lowest of the major components, i.e. 4.58 mg/L.

Key value for chemical safety assessment

Water solubility:
4.58 mg/L
at the temperature of:
25 °C

Additional information

Weight of evidence: Individual water solubilities of the main components are available from experimental tests and EpiSuite calculation:

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

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

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).

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

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

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

Based on the composition of the substance, a weight of evidence approach was applied and the water solubility of the substance was determined to be 4.58 mg/L (lowest value as the worst case scenario).