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Physical & Chemical properties

Water solubility

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Administrative data

Endpoint:
water solubility
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Value obtained by calculation by a scientifically reliable method available as free on-line tools.

Data source

Referenceopen allclose all

Reference Type:
publication
Title:
Estimation of aqueous solubility of chemical compounds using E-state indices.
Author:
Tetko, I. V.; Tanchuk, V. Y.; Kasheva, T. N.; Villa, A. E.
Year:
2001
Bibliographic source:
J. Chem. Inf. Comput. Sci., 2001, 41, 1488-93
Reference Type:
publication
Title:
Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices.
Author:
Tetko, I. V.; Tanchuk, V. Y.; Villa, A. E.
Year:
2001
Bibliographic source:
J. Chem. Inf. Comput. Sci., 2001, 41, 1407-21
Reference Type:
other: web portal
Title:
VCCLAB, Virtual Computational Chemistry Laboratory
Year:
2005
Bibliographic source:
http://www.vcclab.org

Materials and methods

Principles of method if other than guideline:
Estimated by calculation

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Water solubility
Water solubility:
0.95 mg/L
Temp.:
25 °C
Remarks on result:
other: Calculated from ALogPs value of 3.62

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
A water solubility of 0.95 mg/L has been calculated from the particion coefficient ALogPs of 3.62.