Rectified Hydrocarbons by-products from synthetic process of Turpentine and acid

Water solubility

Link to relevant study record(s)

Reference

Reference 1

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).

Reference 2

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).

Reference 3

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

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

not specified

Qualifier:

equivalent or similar to guideline

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.

Reference 4

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

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

not specified

Qualifier:

equivalent or similar to guideline

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.

Reference 5

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

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

not specified

Qualifier:

equivalent or similar to guideline

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.

Reference 6

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

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

not specified

Qualifier:

equivalent or similar to guideline

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.

Reference 7

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.

Reference 8

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

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).

Reference 9

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).