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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:
April 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
EPISUITE WATERNT V1.02 WAD USED. Please see attached QPRF report.
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARS R.6
GLP compliance:
no
Key result
Water solubility:
ca. 0 mg/L
Conc. based on:
test mat.
Remarks on result:
other: Estimated using EPISUITE WATERNT
Conclusions:
Water solubility was calculated by the WATERNT model.  This model calculates the solubility on the basis of molecular fragments. Water solubility was calculated to be 5.618 × 10^-7 mg/L at 25 °C, confirming that the material is insoluble in water.  
Executive summary:

An attempt was made to determine the water solubility using the shake flask method.  However the analytical method validation indicated that the main component was so insoluble that it did not pass through the HPLC column and it was concluded that testing was technically not possible using this method.  A QSAR approach was therefore used to predict the water solubility and support the conclusion that the material is insoluble in water. Water solubility was calculated by the WATERNT model.  This model calculates the solubility on the basis of molecular fragments. Water solubility was calculated to be 5.618 × 10^-7 mg/L at 25 °C, confirming that the material is insoluble in water.  

Water solubility value was also 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 5.082 × 10^-11 mg/L at 25 °C.  The higher value will be used for the CSR.

Description of key information

Water solubility was calculated by the WATERNT model.  This model calculates the solubility on the basis of molecular fragments. Water solubility was calculated to be 5.618 × 10^-7 mg/L at 25 °C, confirming that the material is insoluble in water.  

Key value for chemical safety assessment

Water solubility:
0 mg/L
at the temperature of:
25 °C

Additional information

An attempt was made to determine the water solubility using the shake flask method.  However the analytical method validation indicated that the main component was so insoluble that it did not pass through the HPLC column and it was concluded that testing was technically not possible using this method.  A QSAR approach was therefore used to predict the water solubility and support the conclusion that the material is insoluble in water. Water solubility was calculated by the WATERNT model.  This model calculates the solubility on the basis of molecular fragments. Water solubility was calculated to be 5.618 × 10^-7 mg/L at 25 °C, confirming that the material is insoluble in water.  

Water solubility value was also 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 5.082 × 10^-11 mg/L at 25 °C.  The higher value will be used for the CSR.