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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Qualifier:
no guideline followed
Principles of method if other than guideline:
No information is provided regarding the guideline followed
Water solubility:
300 g/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
5
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
WSKOWWIN estimates water solubility for any compound with one of two possible equations.  The equations are equations 19 and 20 from Meylan and Howard (1994a) or equations 11 and 12 from the journal article (Meylan et al., 1996).  The equations are:
log S (mol/L)  =  0.796 - 0.854 log Kow - 0.00728 MW + ΣCorrections
log S (mol/L)  =  0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + ΣCorrections

(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids]) ... Summation of Corrections (ΣCorrections) are applied as described in Appendix E.   When a measured MP is available, that equation is used; otherwise, the equation with just MW is used.
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR WSKOWin
Water solubility:
220 g/L
Remarks on result:
other: No temperature and pH values are provided in prediction

Description of key information

Value from Merck SDS is supported by QSAR prediction.

Key value for chemical safety assessment

Water solubility:
300 g/L
at the temperature of:
20 °C

Additional information