Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships

摘要

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 macro-molecule employing four different molecular sets.