Construction of coherent nano quantitative structure–properties relationships (nano-QSPR) models and catastrophe theory

Abstract

The structure one can associate to coherent nano-quantitative structure–properties relationship (nano-QSPR) models is briefly discussed. Such nano-QSPR model functions are described as possessing three parts: a particle size polynomial; a typical QSPR function; and a special effects function. The expected behaviour of the particle size part is discussed from the point of view of catastrophe theory, in this way providing a plausible general picture about the emergence of new properties of nanoparticles and holographic location of information content.

Keywords:

• QSPR
• nano-QSPR
• nanoparticle size role within nano-QSPR
• catastrophe theory
• nanotechnology (nanotech)

Acknowledgment

The authors wish to acknowledge the level of interest of Spanish MICINN for this work.

Notes

Notes

1. One can also say of Puzyn et al. 1 that there must be an error in the simple linear equation shown as a correlation result, because from the printed equation, it is not possible to reproduce the results presented in an accompanying table. There are more elements, which can be discussed about the reported model in the study of 1, such as the weird descriptor employed, the small number of experimental items used as training set, the absence of random tests and perhaps a missing procedure. However, the uncommon avoidance of statistical standard procedures becomes irrelevant in the context of the present contribution. Because the proposed model in 1 is based on experimental data that do not depend on nanoparticle size, any QSPR model obtained with these data cannot be properly called a nano-QSAR equation. Perhaps the most appropriate denomination might be a QSAR model using nanotech data.

2. The authors prefer to generically refer to QSPR, as the procedures which can contain structure–biological activity, –toxicity or –molecular properties, instead of employing the somehow fuzzy acrostic QSAR.

3. In fact, it is neglected in the usual QSPR treatments.

4. The reader wishing to remember or peruse the essentials of catastrophe theory can follow the link and subsidiary links provided in 4.

5. See for example 7,8 for an old and a new perspective, respectively.