Registration Dossier
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EC number: 260-124-8 | CAS number: 56358-09-9
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 20-25.02.2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6, May/July 2008
- Principles of method if other than guideline:
- Calculation method: (Q)SAR EPISUITE
- GLP compliance:
- no
- Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Water Solubility (fragments and WATERNT, EPISUITE)
- Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Water Solubility (from log Kow, EPISUITE)
- Details on results:
- Information on pH is not available.
- Conclusions:
- Water solubility value was calculated by WATERNT model (version 1.01) and fragment method: 4.917 × 10^-7 mg/L at 25 °C.
Water solubility value was calculated by WSKOW model (version 1.42): 2.082 × 10^-8 mg/L at 25 °C. - Executive summary:
It was attempted to investigate the water solubility of the test substance in accordance with the standardised guideline EU Method A.6.
Following a preliminary trial using HPLC, it was determined that the substance was almost completely insoluble and that the estimation method would be most appropriate. The OECD Toolbox was used to perform the calculation.
Water solubility value was calculated by the fragment method and the WATERNT model (version 1.01). This model calculates the solubility on the basis of molecular fragments. Water solubility was calculated to be 4.917 × 10^-7 mg/L at 25 °C.
Water solubility value was calculated by WSKOW model (version 1.42). This model calculates the solubility on the basis of partition coefficient n-octanol/water. Water solubility was calculated to be 2.082 × 10^-8 mg/L at 25 °C.
Reference
Description of key information
Water solubility value was calculated by WATERNT model (version 1.01) and fragment method: 4.917 × 10^-7 mg/L at 25 °C.
Water solubility value was calculated by WSKOW model (version 1.42): 2.082 × 10^-8 mg/L at 25 °C.
Key value for chemical safety assessment
- Water solubility:
- 0 mg/L
- at the temperature of:
- 25 °C
Additional information
It was attempted to investigate the water solubility of the test substance in accordance with the standardised guideline EU Method A.6.
Following a preliminary trial using HPLC, it was determined that the substance was almost completely insoluble and that the estimation method would be most appropriate. The OECD Toolbox was used to perform the calculation.
Water solubility value was calculated by the fragment method and the WATERNT model (version 1.01). This model calculates the solubility on the basis of molecular fragments. Water solubility was calculated to be 4.917 × 10^-7 mg/L at 25 °C.
Water solubility value was calculated by WSKOW model (version 1.42). This model calculates the solubility on the basis of partition coefficient n-octanol/water. Water solubility was calculated to be 2.082 × 10^-8 mg/L at 25 °C.
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