title: Using molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships.
abstract: In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity and to construct Quantitative Structure-Toxicity Relationships (QSTR) models. This study continues the recently described relationships between MQSM and log P values, which permits to use the theoretical MQSM as an alternative to the empirical hydrophobic parameter in QSPR studies. In addition a new type of MQSM is presented in this work: it is based on the expectation value of electron-electron repulsion energy. The molecular properties studied here, as application examples are aquatic toxicity, toxicology on Bacteria and inhibition of a macromolecule employing four different molecular sets.
authors.affiliation: Institute of Computational Chemistry, University of Girona, Catalonia, Spain.
authors.forename: X
authors.initials: X
authors.lastname: Gironés
authors.forename: L
authors.initials: L
authors.lastname: Amat
authors.forename: R
authors.initials: R
authors.lastname: Carbó-Dorca
mesh_terms: D011789:Quantum Theory; D013329:Structure-Activity Relationship; D015262:Xenobiotics / Q000737:chemistry* / Q000633:toxicity
chemical_list: D015262:Xenobiotics