QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

• Authors: Andrey Toropov , Alla Toropova , Emilio Benfenati
• Languages of publication: EN

Abstracts

EN

Usually, QSPR is not used to model organometallic compounds. We have modeled the octanol/water partition coefficient for organometallic compounds of Na, K, Ca, Cu, Fe, Zn, Ni, As, and Hg by optimal descriptors calculated with simplified molecular input line entry system (SMILES) notations. The best model is characterized by the following statistics: n=54, r2=0.9807, s=0.677, F=2636 (training set); n=26, r2=0.9693, s=0.969, F=759 (test set). Empirical criteria for the definition of the applicability domain for these models are discussed. [...]

Keywords

EN

QSPR; SMILES; Organometallic compound; Octanol/water partition coefficient; Applicability domain

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2009
• Volume: 7
• Issue: 4
• Pages: 846-856

Dates

published

1 - 12 - 2009

online

6 - 10 - 2009

Contributors

author

Andrey Toropov

author

Alla Toropova

author

Emilio Benfenati

• Mario Negri Institute of Pharmacological Research, 20156, Milan, Italy

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Identifiers

DOI

10.2478/s11532-009-0095-y