Review of quantitative structure‐activity/property relationship studies of dyes: recent advances and perspectives

Abstract

Dyes have been applied and are playing an increasingly important role in many industries, including the textile, printing, medical and energy industries. Their wide applications imply that specific dyes possessing given properties need to be effectively designed. The present review aims to survey information related to activity/property research of dyes that has been published in the past two decades. Emphasis is laid particularly on studies based on quantitative structure–activity/property relationships that have contributed to the theoretical design and application of dyes. Finally, the perspectives of quantitative structure‐activity/property relationship studies are set out in order to show how this method may be used to design new dyes and to evaluate their different properties. The challenges facing these studies are also outlined.

Support vector machine classification model for color fastness to ironing of vat dyes

“…33,34 The molecular structures of dyes affects the interaction between dyes and fibers, as well as the diffusion of dye molecules, and becomes the critical factor determining the dyeing performance of vat dyes. 1,2,19 However, it should be pointed out that the fibers on which the vat dyes are applied also affect the color fastness of vat dyes-that is to say, our model in this work can be affected by the polymeric support. Since vat dyes chemically interact with the fiber as well as maintain quality during ironing, they last on the fabric for a longer duration and preserve the fixation value.…”

“…Some QSPR studies have been carried out on the properties of dyes, including affinity, [4][5][6][7] spectral properties, [8][9][10][11][12] solubility, [13][14][15] toxicity, 16 half-wave potential, 17 and photovoltaic performance, 18 which are of great significance for exploring the dyeing mechanism. 1,2,19 However, there are only a few reports on QSPR models for the color fastness of dyes.…”

Continuous indicator fields: a novel universal type of molecular fields

“…The affinity of dyes to cellulose depends not only on the molecular structure of dye molecules but also on various physicochemical factors dependent on the cellulose structure as well as on dyeing conditions. Various 2D and 3D-QSPR models for Dl have been reported in literature [43,44]. Its 3D-QSPR modeling have mostly been performed in the framework of the pharmacophore concept [45][46][47][48][49][50][51] and using the hypothesis concerning the availability of specific binding sites inside cavities in the crystalline areas of cellulose.…”

Application of dyes as doping agents in MALDI-MS matrices for the signal enhancement of proteins

“…Therefore, it is suggested that dyes may have the potential to be used as matrix additives, which can possibly mediate energy transfer between laser derived photons and the matrix molecules, and the proton transfer between matrix and analyte molecules. 21,33 Another advantage of using dyes is their wide and cheap availability.…”