Using molecular quantum similarity measures as descriptors in quantitativestructure-toxicity relationships

In this paper molecular quantum similarity measures (MQSM) are used to desc ribe molecular toxicity and to construct Quantitative Structure-Toxicity Re lationships (QSTR) models. This study continues the recently described rela tionships between MQSM and log P values, which permits to use the theoretic al MQSM as an alternative to the empirical hydrophobic parameter in QSPR st udies. In addition a new type of MQSM is presented in this work: it is base d on the expectation value of electron - electron repulsion energy. The mol ecular properties studied here, as application examples are aquatic toxicit y, toxicology on Bacteria and inhibition of a macromolecule employing four different molecular sets.