Atomic Orbitals

Simple Molecular Orbitals

Hybrid Atomic Orbitals

Molecular Orbital Systems of Organic Molecules

All You Really Need To Know About Molecular Orbitals

Molecular Orbitals of Polar Bonds

Molecular Orbitals of Conjugated Π-Systems

لینک مقاله

Abstract

 The computational approaches used to predict toxicity are evolving rapidly, a process hastened on by the emergence of new ways of describing chemical information. Although this trend offers many opportunities, new regulations, such as the European Community’s ‘Registration, Evaluation, Authorisation and Restriction of Chemicals’ (REACH), demand that models be ever more robust. 

In this commentary, we outline the numerous factors involved in the evolution of quantitative structure-regulatory activity relationship (QSAR) models. Such models not only require powerful tools, but must also be adapted for their intended application, such as in using suitable input values and having an output that complies with legal requirements. In addition, transparency and model reproducibility are important factors.

As more models become available, it is vital that new theoretical possibilities are embraced, and efforts are combined in order to promote new flexible, modular tools.  

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