In silico Predictive Phytotoxicity Modeling of lactuca sativa of Personal Care Product Ingredients

In silico Predictive Phytotoxicity Modeling of lactuca sativa of Personal Care Product Ingredients

Aadarsh Vishvkarma, Purusottam Banjare, Jagadish Singh, Partha Pratim Roy
DOI: 10.4018/IJQSPR.2021010103
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Abstract

Detection and evaluation of environmental toxicity of emerging contaminants like personal care product (PCP) additives are the thrust area in the recent day risk assessment of chemical hazards. The phytotoxicity assay is usually performed to identify and quantify the environmental impact of pollutants. In this background, the authors have developed in silico predictive phytotoxicity models for 36 PCP ingredients using 2D molecular descriptors using multiple linear regression as a chemometric tool. The statistical validation parameters assured the robustness of the developed models according to OECD guidelines. The mechanistic output of the models indicated the importance of the partition coefficient (CrippenLogP) and molecular hydrophilicity. The applicability domain explicitly defines the reliability of the application of the developed models for the unknown PCP ingredients in a consensus manner. The first reported predictive phytotoxicity models for PCP ingredients can help depict the environmental impacts of these classes of emerging pollutants.
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Introduction

Detection of environmental contaminants or pollutants is one the priorities of recent days. The term “emerging contaminants” is widespread in the contemporary literature. They are the synthetic or naturally occurring substances which are not monitored in the environment but have potential to trigger adverse ecological and human health effects. They include pharmaceuticals and personal care products (PCPs), agrochemicals, endocrine disrupters, UV filters, etc. (Barel et al. 2001; Kar et al. 2020; Petrovic et al. 2013). PCPs, for their pseudo-persistence in the aquatic system and further accumulation in plants, vegetables, food chains, and finally to human populations, have got unprecedented attention from regulatory agencies and scientific communities at the global level (Houtman et al. 2004; Hyland et al. 2015).

Nowadays, food staff contamination with PCPs and their ingredients is another major issue resulting from biomagnification through the food chain. Plants are exposed to chemical compounds in the environment through soil water as well as the water for their irrigation. The occurrence of these ingredients results mainly through the use of reclaimed/ irrigated water after physical treatment like filtration, floatation for agriculture, considering both environmental and economic benefits (Cabeza et al. 2012; Calderón-Preciado et al. 2011; Riemenschneider et al. 2016). PCPs were gaining attention for their uptake by plants with concentration ranging from zero to 500 microgram/kg (Eggen et al. 2011; Ferrari et al. 2003; González-Naranjo et al. 2015; Grote et al. 2007; Hillis et al. 2011; Hu et al. 2010; Kumar et al. 2005; Liu et al. 2009; Michelini et al. 2012; Pan et al. 2014). During the recent years, researches from different regions have already experimentally established the uptake of PCP ingredients like polyfluorinated and perfluorinated compounds (PFCs), galaxolide, tonalide, oxybenzone, 4-methylbenzyliden camphor, padimate-O, 2-ethylhexyl methoxycinnamate, octocrylene, triclosan, and methyl-triclosan, phthalate esters, triclocarban, bisophenol, 4 nonylphenol, benzalkonium chlorides, 17-alpha-ehynylestradiol, fluoxitine by plants of various species and tissues (Cabrera-Peralta and Peña-Alvarez et al. 2018; Ding et al. 2012). The reported assumption is that the uptake of hydrophobic compounds was through route, whereas the hydrophilic compounds were taken up by areal parts like leaves of the plant (Briggs et al. 1982; Wu et al. 2015; Wu et al. 2013). Although new available sophisticated analytical tools can quantify them, the unfavorable effects on the environment and general population, for the most part, are unknown (Charles et al. 2011).

Plants are supposed to be one of the essential sensors of nature in depicting environmental pollution due to their overall interactions with all compartments of the environment (Lin 2015). These naturally occurring indicators or popularly known as bioindicators are capable of depicting the positive and negative impacts of substances on ecosystems and their effects on the society. The degree of contaminations, favored and not favored action of pollutant on a living being and harmful impact of toxicants to plants are frequently predicted by bioindicators such as Hylocomiumsplendens, Wolffia globosa for heavy metals, lichens and bryophytes for air quality of ground, cynophyta for the excessive richness of nutrients in water reservoir like lake (Holt and Miller et al. 2010; Parmar et al. 2016; Thakur et al. 2013). Phytotoxicity deals with the rate of germination and plantlet growth. It is one of the ecotoxicological endpoints (Bioindicator assay). This test detected mixture-metals toxicity, presence of pollutants, and environmental risks of contaminated industrial effluents through bioindication (Charles et al. 2011). Lactuca sativa plant due to its several advantages is one of the plant species recommended by the US Environmental Protection Agency as well as other organizations (ISO, OECD) for measuring/predicting the ecotoxicological effects of toxic substances (OECD, 2003; ISO, 1995; U.S. EPA, 1996). Experimental determination of the phytotoxicity test was carried out for different PCPs on plants over the recent years by various groups (Charles et al. 2011; Hurtado et al.2017; Ma et al. 2018). But rarely any empirical observation is found for PCP ingredients.

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