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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Principles of method if other than guideline:
Internal method.
GLP compliance:
no
Type of method:
other: internal method
Specific details on test material used for the study:
Gaschromatograph Perkin Elmer Autosystem or equivalent, interfaced with a control systeml and acquisition system, equipped with FID detector and SPB-1 column, length 60 m, id. 0.32 mm, film 1.0 um

CHROMATOGRAPHIC CONDITIONS
- Column: SPB-1 - ø 0,32 mm – film 1.0 µm - lenght 60 m
- Injected volume: 0.5 µl
- Carrier: He
- Flow: 3.5 ml/min
- Split ratio: 20 : 1
- Temp 1: 40 °C
- Time 1: 5 min
- Temp 2: 240 °C
- Time 2: 12 min
- Rate 1: 20 °C/min
- Injector: 250 °C
- FID air flow: 450 ml/min
- Detector: 300 °C
- FID H2 flow: 50 ml/min
Water solubility:
1 200 mg/L
Conc. based on:
not specified
Incubation duration:
14 h
Temp.:
20 °C
Remarks on result:
completely miscible
Details on results:
The substance was found to be soluble in water at a 0.12 % level (1.2 g / l).
Conclusions:
Soluble (i.e. 1200 mg/l at 20 °C).
Executive summary:

Water solubility has been tested following an internal method.

The substance resulted to be water soluble: 1200 mg/l at 20 °C.

Description of key information

1200 mg/l at room temperature

Key value for chemical safety assessment

Water solubility:
1 200 mg/L

Additional information

The water solubility has been investigated taking into account the available data from literature sources and performing an internal assay.

The experiment performed by registrant, following internal method and procedures, indicated the substance as water soluble: 1200 mg/l, at room temperature.

Some literature data indicate the substance as water soluble, up to 2000 mg/l. No details about the tested substance and conditions are available and this could explain why there are two publications that indicate the substance as non water soluble (Sethi, 2003 and AAVV, 2014).

 

In order to investigate deeper this property, data on the analogues acetophenone and butyrophenone have been considered; their stuctures present a methyl group less and more, respectively, than propiophenone. The impact of the structural differences is expected to determine a greater/lower solubility of acetophenone and butyrophenone, respectively, respect to the water solubility of propiophenone. However, all the three substances are expected to be soluble in water, i.e. more than 100 mg/l and the available information seem to confirm this expectation.

 

Acetophenone is described as water soluble from literature sources. The aqueous water solubility of acetophenone has been determined using HPLC and the solubility was found to be 6.13 g/l (0.051 mol/l) at 25 °C (Southworth and Keller, 1986). A further publication reports the experimental water solubility of the substance at approximately 3234 mg/l at 25 °C (Kühne et al, 1995).

The water solubility of acetophenone, propiophenone and butyrophenone has been estimated to be 4484, 1193 and 332.9 mg/l, respectively, using WSKOW v.1.42.

The substance is concluded to be soluble in water.

REFERENCE

AAVV (2014). Ullmann's Fine Chemicals, 3 Volume Set. Wiley-VCH (ed.).

Kühne R, Ebert RU, Kleint F, Schmidt G, and Schüürmann G (1995). Group contribution methods to estimate water solubilities of organic chemicals. Chemosphere 30, 2061-2077

Southworth GR and Keller JL. (1986). Hydrophobic sorption of polar organics by low organic carbon soils. Water Air Soil Pollut 28, 239-248

WSKOW v.1.42 is an application contained in the EpiSuite 4.1, the suite of physical/chemical property and environmental fate estimation programs developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC).