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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
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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. P.H. Howard and R.S. Boethling. 1996. Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.
Specific details on test material used for the study:
SMILES: O(c(c(OC)cc(c1)CC=C)c1)C
Key result
Water solubility:
144.8 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value

WSKOW predicted that the test substance has a water solubility of 144.8 mg/L at 25ºC.

Conclusions:
The calculated water solubility is 144.8 mg/L at 25ºC (EPI-Suite, EPA USA/WSKOW v1.42).
Executive summary:

The calculated water solublity at 25ºC of the test substance is 144.8 mg/L (EPI-Suite, EPA USA/WSKOW v1.42).

Description of key information

Key study. EPI-Suite, WSKOW v1.42. The calculated water solublity at 25ºC of the test substance is 144.8 mg/L.

Key value for chemical safety assessment

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

Additional information

Key study. The water solublity at 25ºC of the test substance was determined by using EPI-Suite, WSKOW v1.42. The calculated value was 144.8 mg/L.