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EC number: 267-135-7 | CAS number: 67801-15-4
Water solubility
Administrative data
Link to relevant study record(s)
Description of key information
The water solubility has been determined to be 39 mg/L at 25 °C.
Key value for chemical safety assessment
- Water solubility:
- 39 mg/L
- at the temperature of:
- 25 °C
Additional information
The water solubility of the test substance was determined using validated QSAR software. Two models were available within the EPISuite program, WSKOWWIN and WATERNT. WSKOWWIN estimates the water solubility of the substance based on the partition coefficient of the substance, WATERNT estimates the water solubility based on a fragment contribution method. Using these two QSARs, the predicted water solubility for Ebanone was 13 mg/L and 39 mg/L, respectively. WSKOWWIN was predicted using an estimated Log Kow and is considered to have underestimated the solubility of the test substance. Taking into consideration analogue data (see following paragraph), the WATERNT model is considered more suitable and was chosen as the key study for this endpoint.
A supporting study was provided in the form of a water solubility study on the analogue substance, Ebanol. The water solubility was determined by the flask method in line with Method A6 Water Solubility of Commission Regulation (EC) No 440/2008 (30 May 2008), 105 of the OECD Guidelines for testing of Chemicals (27 July 1995) and Method 830.7840 of the OPPTS Guidelines. The water solubility of the analogue substance was determined to be 34.1mg/L at 20°C. The measured water solubility for the analogue substance, Ebanol, has been included in the dossier to demonstrate comparability in the physical-chemical properties between the two substances since data on Ebanol has been used in this dossier to address certain endpoints for 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)pent-4-en-2-one (Ebanone) on the basis of read-cross (for further details see read-across justification document, attached in section 13). For the purposes of comparison when estimating the water solubility of the analogue substance, 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)pent-4-en-2-ol (Ebanol), which has both an experimentally derived water solubility value and partition coefficient, the WATERNT model was found to be more suitable. Although no domain is defined for this model, it is suggested that to improve accuracy of the prediction, the substance falls within the limits of the training set used to derive the model. The substance was found to be within these limits.
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