QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors

• Authors: A.A. Toropov , A.P. Toropova , E. Benfenati
• Languages of publication: EN

Abstracts

EN

Predictive quantitative structure - property relationships (QSPR) have been established for normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using optimal descriptors calculated with simplified molecular input line entry system (SMILES). The probabilistic criteria for a rational definition of the domain of applicability of these models are discussed. [...]

Keywords

EN

QSPR; SMILES; Normal boiling point; Octanol/water partition coefficient; Applicability domain

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2010
• Volume: 8
• Issue: 5
• Pages: 1047-1052

Dates

published

1 - 10 - 2010

online

5 - 9 - 2010

Contributors

author

A.A. Toropov

author

A.P. Toropova

author

E. Benfenati

• Istituto di Ricerche Farmacologiche Mario Negri, 20156, Milano, Italy

References

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Identifiers

DOI

10.2478/s11532-010-0072-5