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Physical & Chemical properties

Water solubility

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Reference
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:
EU Method A.6 (Water Solubility)
Deviations:
no
Qualifier:
according to
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.

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.