3-phenylpropyl acetate

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

Experimental test result performed using standard test guidelines

Qualifier:

according to guideline

Guideline:

other: Shake Flask Method

Principles of method if other than guideline:

The water solubility determination of test item 3-phenylpropyl acetate (CAS No. 122-72-5) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101.

GLP compliance:

no

Type of method:

other: spectrophotometric analytical method

Specific details on test material used for the study:

- Name of test material (as cited in study report): Benzenepropanol, acetate- IUPAC name: 3-phenylpropyl acetate- Molecular formula (if other than submission substance): C11H14O2- Molecular weight (if other than submission substance): 178.23 g/mol- Smiles notation (if other than submission substance): CC(=O)OCCCc1ccccc1- InChI: 1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3- Substance type: Organic - Physical state: Clear colourless liquid

Key result

Water solubility:

392.148 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: no other details mentioned

WATER SOLUBILITY: PRELIMINARY TEST

0.1g of test item was taken in 100 ml beaker. DI water was added in increasing amount in sequence of 0.1 ml, 0.5 ml, 1.0 ml, 2.0 ml, 10.0 ml and 100.0 ml with intermediate stirring.

For poorly soluble substances: Preliminary water solubility of test item was found 0.1g in > 100 ml DI water. For analytical

determination 100 mg of test item was dissolved in 100 ml of DI water. The solution was kept for 24 hrs on stirring and absorbance was recorded. Concentration detected on the basis of standard curve was 412.638 mg/L. Five times the concentration recorded from preliminary solubility was used for confirmatory study.

WATER SOLUBILITY: CONFIRMATORY TEST

Five times the concentration recorded from preliminary solubility = 412.638 mg/L × 5 = 2063.19 mg/L was used for confirmatory study. Two separate solution of 206.319 mg in 100 ml DI water were prepared and kept for stirring for 48 hrs and 72 hrs. After the completion of stirring period the absorbance for all the two solution were recorded and concentration was detected on the basis of standard curve. Table 2 refers to the same.

Sample stirring	Concentration obtained on the basis of standard curve	Dilution factor	Solubility value obtained (mg/L)
24 hour	-	-	-
48 hour	15.6925	25	392.312
72 hour	15.6794	25	391.985

 

Considering the water solubility for 48 hrs and 72 hrs the mean water solubility was calculated as follows: Mean water solubility value for 48 hour run sample + 72 hour run sample

=(392.312+391.985)/2

=392.148 mg/L

Conclusions:

The water solubility for the test item 3-phenylpropyl acetate was found to be 392.148 mg/L at 25°C.

Executive summary:

The water solubility determination of test item 3-phenylpropyl acetate (CAS No. 122-72-5) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of (3-phenylpropyl acetate of CAS No: 122-72-5) in water was found to be 392.148 mg/L at 25°C.

Hence, based on experimental value the 3-phenylpropyl acetate is considered to moderately soluble in water.

Description of key information

The water solubility for the test item 3-phenylpropyl acetate was found to be 392.148 mg/L at 25°C.

Key value for chemical safety assessment

Water solubility:

392.148 mg/L

at the temperature of:

25 °C

Additional information

The water solubility determination of test item 3-phenylpropyl acetate (CAS No. 122-72-5) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of (3-phenylpropyl acetate of CAS No: 122-72-5) in water was found to be 392.148 mg/L at 25°C.

Other supporting data from various modelling, authoritative databases and peer reviewed articles also estimated the water solubility of 3-phenylpropylacetate as 136 mg/l at 25 deg C.

Hence, based on experimental value and other supporting value the 3-phenylpropyl acetate is considered to moderately soluble in water.