Towards a reliable prediction of the aquatic toxicity of dyes

Gisela De A Umbuzeiro,Peter C Von Der Ohe,Nelson R Vinueza,Anjaina F Albuquerque,Xinyi Sui,Malgorzata Szymczyk,Francine I Vacchi,Reza Aalizadeh,Harold S Freeman,Nikolaos S Thomaidis

doi:10.1186/s12302-019-0258-1

Abstract

BackgroundThe Max Weaver Dye Library (MWDL) from North Carolina State University is a repository of around 98,000 synthetic dyes. Historically, the uses for these dyes included the coloration of textiles, paper, packaging, cosmetic and household products. However, little is reported about their ecotoxicological properties. It is anticipated that prediction models could be used to help provide this type information. Thus, the purpose of this work was to determine whether a recently developed QSAR (quantitative structure–activity relationships) model, based on ACO-SVM techniques, would be suitable for this purpose.ResultsWe selected a representative subset of the MWDL, composed of 15 dyes, for testing under controlled conditions. First, the molecular structure and purity of each dye was confirmed, followed by predictions of their solubility and pKa to set up the appropriate test conditions. Only ten of the 15 dyes showed acute toxicity in Daphnia, with EC50 values ranging from 0.35 to 2.95 mg L−1. These values were then used to determine the ability of the ACO-SVM model to predict the aquatic toxicity. In this regard, we observed a good prediction capacity for the 10 dyes, with 90% of deviations within one order of magnitude. The reasons for this outcome were probably the high quality of the experimental data, the consideration of solubility limitations, as well as the high purity and confirmed chemical structures of the tested dyes. We were not able to verify the ability of the model to predict the toxicity of the remaining 5 dyes, because it was not possible to determine their EC50.ConclusionsWe observed a good prediction capacity for the 10 of the 15 tested dyes of the MWDL, but more dyes should be tested to extend the existing training set with similar dyes, to obtain a reliable prediction model that is applicable to the full MWDL.

Highlights

The Max Weaver Dye Library (MWDL) from North Carolina State University is a repository of around 98,000 synthetic dyes
Literature toxicity data for model validation As a first step, we collected acute toxicity data to the water flea Daphnia magna for 22 commercial colorants that were available in the peerreviewed literature to help validate the Ant Colony Optimization-Support Vector Machine (ACO-SVM) model
We concluded that the confirmation of the molecular structure and purity of a dye is required to obtain reliable toxicity results

Summary

Introduction

The Max Weaver Dye Library (MWDL) from North Carolina State University is a repository of around 98,000 synthetic dyes. The uses for these dyes included the coloration of textiles, paper, packaging, cosmetic and household products. We believe that the Max Weaver Library (http:// www.youtube.com/watch?time_continue=7&v=vIdB1 aTx5cY) is such a database, as a repository of 98,000 physical dyes samples donated to the North Carolina State University in 2014 (Fig. 1). It was anticipated that this donation would lead to technological advances for the good of society To help enable these advances, steps were taken to digitize the dye structures, together with. Umbuzeiro et al Environ Sci Eur (2019) 31:76 Their spectroscopic properties, and to make this information publicly available [3, 4]. In cases where a lot of candidates are screened, prediction models such as QSARs (quantitative structure–activity relationships) can help in the identification of the less toxic ones

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