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Water solubility

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water solubility
Type of information:
Adequacy of study:
key study
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
Internationally accepted method, EPI-Suite, EPA (USA)
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: N1(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC4)cc3)cc2)CC1
Key result
Water solubility:
47.59 mg/L
25 °C
Remarks on result:
other: QSAR predicted value

WSKOW predicted that the test substance has a water solubility of 47.59 mg/L at 25ºC.

The calculated water solubility is 47.59 mg/L at 25ºC (EPI-Suite, EPA USA/WSKOW v1.42).
Executive summary:

The calculated water solublity at 25ºC of the test substance is 47.59 mg/L (EPI-Suite, EPA USA/WSKOW v1.42).

Description of key information

Key study. EPI-Suite, WSKOW v1.42 The calculated value of water solubility for the test substance is 47.59 mg/L at 25ºC.

Key value for chemical safety assessment

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

Additional information

Key study: The water solubility of the test substance was determined by using EPI-Suite, WSKOW v1.42. The calculated value was 47.59 mg/L at 25ºC.