QSAR assessment of aquatic toxicity potential of diverse agrochemicals.

IF 2.3 3区 环境科学与生态学 Q3 CHEMISTRY, MULTIDISCIPLINARY SAR and QSAR in Environmental Research Pub Date : 2023-11-09 DOI:10.1080/1062936X.2023.2278074
A Nath, P K Ojha, K Roy
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Abstract

The fast-increasing number of commercially produced chemicals challenges the experimental ecotoxicity assessment methods, which are costly, time-consuming, and dependent on the sacrifice of animals. In this regard, Quantitative Structure-Property/Activity Relationships (QSPR/QSAR) have led the way in developing ecotoxicity assessment models. In this study, QSAR models have been developed using the pEC50 values of 82 diverse agrochemicals or agro-molecules against a planktonic crustacean Daphnia magna with easily interpretable 2D descriptors. Moreover, a link among octanol-water partition coefficient (KOW), bio-concentration factor (BCF), and critical body residue (CBR) has been addressed, and their imputation for the prediction of the toxicity endpoint (EC50) has been done with an objective of the advanced exploration of several ecotoxicological parameters for toxic chemicals. The developed partial least squares (PLS) models were validated rigorously and proved to be robust, sound, and immensely well-predictive. The final Daphnia toxicity model derived from experimental derived properties along with computed descriptors emerged better in statistical quality and predictivity than those obtained solely from computed descriptors. Additionally, the pEC50 and other important properties (log KOW, log BCF, and log CBR) for a set of external agro-molecules, not employed in model development, were predicted to show the predictive ability of the models.

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不同农用化学品水生毒性潜力的QSAR评估。
商业生产的化学品数量迅速增加,对实验性生态毒性评估方法提出了挑战,这些方法成本高昂、耗时且依赖于动物的牺牲。在这方面,定量结构-性质/活性关系(QSPR/QSAR)在开发生态毒性评估模型方面处于领先地位。在这项研究中,使用82种不同农用化学品或农用分子对浮游甲壳类动物大型水蚤的pEC50值开发了QSAR模型,该模型具有易于解释的2D描述符。此外,还讨论了辛醇-水分配系数(KOW)、生物浓度因子(BCF)和临界体残留量(CBR)之间的联系,并对其毒性终点(EC50)的预测进行了估算,目的是深入探索有毒化学品的几个生态毒理学参数。所开发的偏最小二乘(PLS)模型经过了严格的验证,并被证明是稳健的、可靠的和非常好的预测性。从实验衍生的特性和计算的描述符中得出的最终水蚤毒性模型在统计质量和预测性方面比仅从计算的描述符获得的模型更好。此外,预测了一组未用于模型开发的外部农业分子的pEC50和其他重要性质(log KOW、log BCF和log CBR),以显示模型的预测能力。
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来源期刊
CiteScore
5.20
自引率
20.00%
发文量
78
审稿时长
>24 weeks
期刊介绍: SAR and QSAR in Environmental Research is an international journal welcoming papers on the fundamental and practical aspects of the structure-activity and structure-property relationships in the fields of environmental science, agrochemistry, toxicology, pharmacology and applied chemistry. A unique aspect of the journal is the focus on emerging techniques for the building of SAR and QSAR models in these widely varying fields. The scope of the journal includes, but is not limited to, the topics of topological and physicochemical descriptors, mathematical, statistical and graphical methods for data analysis, computer methods and programs, original applications and comparative studies. In addition to primary scientific papers, the journal contains reviews of books and software and news of conferences. Special issues on topics of current and widespread interest to the SAR and QSAR community will be published from time to time.
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