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.

Key Words:

• Molecular quantum similarity measures
• molecular toxicology
• toxicity
• electron–electron repulsion energy
• QSAR
• QSTR
• log P