3-(4,4-dimethylcyclohex-1-en-1-yl)propanal

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

07-12-2009 to 17-12-2009

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

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

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: May 2009 ; signature: September 2009

Type of method:

flask method

Water solubility:

140 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

4.5

Remarks on result:

other: Determination of A/B/C: shaken at 30°C for 8 hours ; equilibrated at 20°C 24 hours

Water solubility:

137 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

4.5

Remarks on result:

other: Determination of A/B/C: shaken at 30°C for 8 hours ; equilibrated at 20°C 48 hours

Water solubility:

136 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

4

Remarks on result:

other: Determination of A/B/C: shaken at 30°C for 8 hours ; equilibrated at 20°C 72 hours

Key result

Water solubility:

137.75 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

4.5

Remarks on result:

other: Mean concentration: 137.75 mg/L at 20.0 ± 0.5°C

Details on results:

The preliminary test estimate of water solubility was < 1 g/l.
A preliminary assessment of the water solubility was made based on the WSKOW calculation method (Epiwin® v3.1, 5RC-EPI for Microsoft Windows c/William Meylan, 1994,1995) using the structure of the test item.
Estimate water solubility: 233.4 mg/L at 25°C.

Definitive Test
The peak area relating to the standard and sample solutions was determined.
The mean (A, B and C) of the sample solutions for 24 hours was 140.15 mg/L with SD = 3.29 and CoV = 2.3%
The mean (A, B and C) of the sample solutions for 48 hours was 137.48 mg/L with SD = 3.34 and CoV = 2.4%
The mean (A, B and C) of the sample solutions for 72 hours was 135.63 mg/L with SD = 3.97 and CoV = 2.9%

Applicant assessment indicates all relevant validity criteria appeared to have been met (equilibration achieved).

Mean concentration (A, B, C) for 24/48/72 hours equilibration (n=3) = 137.75 mg/L at 20.0 ± 0.5°C

Conclusions:

Interpretation of results: moderately soluble (100-1000 mg/L)
The water solubility was determined to be 138 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 and OECD Method 105 under GLP. In the definitive test, mixtures of test item and Millipore purified water were added to three separate flasks. The mass of test item was measured (Sample A: 1.57 g, B: 1.50 g, C: 1.50 g) and the volume of water was 250 mL. After addition of the purified water to the flasks, they were shaken at approximately 8 hours at 30°C and, allowed to stand at 20°C for a period of 24 hours. Aliquots of the water solution (excluding undissolved material) were taken 24, 48 and 72 hours after the initial shaking, filtered through a 45µm filter and analysed by HPLC. The pH of each solution was also measured. The peak area relating to the standard and sample solutions was determined. The external calibration had a correlation coefficient (r) of 0.9997. The mean (A, B and C) of the sample solutions for 24 hours was 140.15 mg/L with Standard Deviation (SD) 3.29 and Coefficient of Variation (CoV) 2.3%. The mean (A, B and C) of the sample solutions for 48 hours was 137.48 mg/L with SD 3.34 and CoV 2.4%. The mean (A, B and C) of the sample solutions for 72 hours was 135.63 mg/L with SD 3.97 and CoV 2.9%. All relevant validity criteria appeared to have been met. The mean concentration (n=3) for 24/48/72 hours equilibration was 137.75 mg/L at 20.0 ± 0.5°C and ca. pH 4.5. Under the conditions of this study, the test item water solubility was determined to be 138 mg/L at 20.0 ± 0.5 °C and ca. pH 4.5.

Description of key information

Water Solubility: 138 mg/L at 20 ± 0.5 °C, EU Method A.6 – flask method, 2010

Key value for chemical safety assessment

Water solubility:

138 mg/L

at the temperature of:

20 °C

Additional information

Key study : EU Method A.6, 2010 : The water solubility of the test item was determined using the flask method according to EU Method A.6 and OECD Method 105 under GLP. In the definitive test, mixtures of test item and Millipore purified water were added to three separate flasks. The mass of test item was measured (Sample A: 1.57 g, B: 1.50 g, C: 1.50 g) and the volume of water was 250 mL. After addition of the purified water to the flasks, they were shaken at approximately 8 hours at 30°C and, allowed to stand at 20°C for a period of 24 hours. Aliquots of the water solution (excluding undissolved material) were taken 24, 48 and 72 hours after the initial shaking, filtered through a 45µm filter and analysed by HPLC. The pH of each solution was also measured. The peak area relating to the standard and sample solutions was determined. The external calibration had a correlation coefficient (r) of 0.9997. The mean (A, B and C) of the sample solutions for 24 hours was 140.15 mg/L with Standard Deviation (SD) 3.29 and Coefficient of Variation (CoV) 2.3%. The mean (A, B and C) of the sample solutions for 48 hours was 137.48 mg/L with SD 3.34 and CoV 2.4%. The mean (A, B and C) of the sample solutions for 72 hours was 135.63 mg/L with SD 3.97 and CoV 2.9%. All relevant validity criteria appeared to have been met. The mean concentration (n=3) for 24/48/72 hours equilibration was 137.75 mg/L at 20.0 ± 0.5°C and ca. pH 4.5. Under the conditions of this study, the test item water solubility was determined to be 138 mg/L at 20.0 ± 0.5 °C and ca. pH 4.5.