(1'R,2R)-2-Methyl-4-(2',2',3'-tri-nal and methylcyclopent-3'-en-1'-yl)-4-pent-enal

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

27-02-2001 to 28-06-2001

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Guideline study performed under GLP. All relevant validity criteria were met.

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

inspected: February 2000 ; signature: April 2000

Type of method:

flask method

Water solubility:

10.7 mg/L

Conc. based on:

test mat.

Incubation duration:

24 h

Temp.:

30 °C

pH:

5.93

Remarks on result:

other: Determination of 1 (shaken 24 hours at 30 ºC): Equilibrated at 20°C 24 hours

Water solubility:

10.2 mg/L

Conc. based on:

test mat.

Incubation duration:

48 h

Temp.:

30 °C

pH:

5.85

Remarks on result:

other: Determination of 2 (shaken 48 hours at 30 ºC): Equilibrated at 20°C 24 hours

Water solubility:

9.5 mg/L

Conc. based on:

test mat.

Incubation duration:

72 h

Temp.:

30 °C

pH:

5.57

Remarks on result:

other: Determination of 3 (shaken 72 hours at 30 ºC): Equilibrated at 20°C 24 hours

Water solubility:

10.1 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

5.7

Remarks on result:

other: Mean concentration 1/2/3:10.1 mg/L at 20.0 ± 0.5°C

The preliminary estimate of the water solubility at 20.0 ± 0.5 °C was 16.0 mg/L.

Conclusions:

Interpretation of results: slightly soluble (0.1-100 mg/L)
The substance water solubility was determined to be 10.1 mg/L of solution at 20.0 ± 0.5 °C.

Executive summary:

The water solubility of the test item was determined using the flask method according to EU Method A.6 under GLP. In the definitive test, mixtures of test item and purified water were added to three separate flasks. The flasks were shaken at approximately 30°C for 24, 48 and 72 hours, respectively. Followed by static equilibration at 20°C for a period of 24 hours. The pH of each solution was also measured. The water solubility of the test item was determined using GC-FID. The water solubility was 10.1 mg/L of solution at 20.0 ± 0.5 °C and pH 5.7.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

disregarded due to major methodological deficiencies

Study period:

29-12-1994 to 16-04-1995

Reliability:

3 (not reliable)

Rationale for reliability incl. deficiencies:

significant methodological deficiencies

Reason / purpose for cross-reference:

reference to other study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

inspected: January 1994 ; signature: March 1994

Type of method:

flask method

Water solubility:

< 1 mg/L

Conc. based on:

test mat.

Incubation duration:

25.5 h

Temp.:

30 °C

pH:

5.7

Remarks on result:

other: Determination of A (shaken 25.5 hours at 30 ºC): Equilibrated at 20°C 24 hours

Water solubility:

< 1 mg/L

Conc. based on:

test mat.

Incubation duration:

49.5 h

Temp.:

30 °C

pH:

5.7

Remarks on result:

other: Determination of B (shaken 49.5 hours at 30 ºC): Equilibrated at 20°C 24 hours

Water solubility:

< 1 mg/L

Conc. based on:

test mat.

Incubation duration:

73.5 h

Temp.:

30 °C

pH:

4.4

Remarks on result:

other: Determination of C (shaken 73.5 hours at 30 ºC): Equilibrated at 20°C 24 hours

Water solubility:

< 1 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

5

Remarks on result:

other: Mean concentration A/B/C: < 0.01mg/L at 20.0 ± 0.5°C

The preliminary estimate of the water solubility at 20.0 ± 0.5 °C was < 0.1 g/L.

Conclusions:

Interpretation of results: slightly soluble (0.1-100 mg/L)
The substance water solubility was determined to be < 1 mg/L of solution at 20.0 ± 0.5 °C.

Executive summary:

The water solubility of the test item was determined using the flask method according to EU Method A.6 under GLP. In the definitive test, mixtures of test item and purified water were added to three separate flasks. The flasks were shaken at approximately 30°C for 25.6, 49.5 and 73.5 hours, respectively. Followed by static equilibration at 20°C for a period of 24 hours. The pH of each solution was also measured. The water solubility of the test item was determined to be < 1 mg/L of solution at 20.0 ± 0.5 °C and pH 5.0.

The study was disregarded as the external calibration using the test item as standard utilised “peak height” instead of “peak area” to relate test item chromatographic response to test item concentration and/or there is minimal information on the sample preparation and HPLC methodology employed during the test. Additionally, the result only provides a range of water solubility concentration rather than an actual water solubility value and/or which is not within the weight of evidence for the substance. Additionally, within an available hydrolysis study : EU Method C.7 (2001) the preliminary screening test at pH 4 and pH 7 and 50°C, demonstrated the test item was maintained at > 1 mg/L concentration after 72 hours in buffered water).

Description of key information

Water Solubility: 10.1 mg/L at 20 ± 0.5 °C and pH 5.7, EU Method A.6 – flask method, 2001

Key value for chemical safety assessment

Water solubility:

10.1 mg/L

at the temperature of:

20 °C

Additional information

Key Study : EU Method A.6, 2001 : The water solubility of the test item was determined using the flask method according to EU Method A.6 under GLP. In the definitive test, mixtures of test item and purified water were added to three separate flasks. The flasks were shaken at approximately 30°C for 24, 48 and 72 hours, respectively. Followed by static equilibration at 20°C for a period of 24 hours. The pH of each solution was also measured. The water solubility of the test item was determined using GC-FID. The water solubility was 10.1 mg/L of solution at 20.0 ± 0.5 °C and pH 5.7.

Disregarded study : EU Method A.6, 1995 : The water solubility of the test item was determined using the flask method according to EU Method A.6 under GLP. In the definitive test, mixtures of test item and purified water were added to three separate flasks. The flasks were shaken at approximately 30°C for 25.6, 49.5 and 73.5 hours, respectively. Followed by static equilibration at 20°C for a period of 24 hours. The pH of each solution was also measured. The water solubility of the test item was determined to be < 1 mg/L of solution at 20.0 ± 0.5 °C and pH 5.0.

The study was disregarded as the external calibration using the test item as standard utilised “peak height” instead of “peak area” to relate test item chromatographic response to test item concentration and/or there is minimal information on the sample preparation and HPLC methodology employed during the test. Additionally, the result only provides a range of water solubility concentration rather than an actual water solubility value and/or which is not within the weight of evidence for the substance. Additionally, within an available hydrolysis study : EU Method C.7 (2001) the preliminary screening test at pH 4 and pH 7 and 50°C, demonstrated the test item was maintained at > 1 mg/L concentration after 72 hours in buffered water).