Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Water solubility

Currently viewing:

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

Constituent 1
Reference substance name:
CCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
IUPAC Name:
CCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C

Results and discussion

Water solubility
Water solubility:
13.57 mg/L
Temp.:
25 °C
Remarks on result:
other: Calculated from ALogPs value of 3.13

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
A water solubility of 13.57 mg/L has been calculated from the particion coefficient ALogPs of 3.13.