Quantitative Structure–Sorption Relationships of Pesticides Used in the Sugarcane Industry in the Northern Coastal Area of Paraíba State, Brazil

Soares, Gabriela Cristina da Silva; Silva, Luana de M. e; Farias, Carlos Henrique de Azevedo; Scotti, Luciana; Scotti, Marcus T.

doi:10.1177/026119291404200111

Cited by 3 publications

(1 citation statement)

References 25 publications

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“…In addition, the pesticides may also have adverse effects on aquatic systems. It covers a wide range of compounds and chemicals and refers to one of the most commonly used categories of pollutants which may be persistent in water or bioaccumulated in biota, depending on their solubility and octanol‐water partition coefficient …”

Section: Introductionmentioning

confidence: 99%

Predictive Computational Tools for Assessment of Ecotoxicological Activity of Organic Micropollutants in Various Water Sources in Brazil

Silva

Lorenzo

Lopes

et al. 2019

Molecular Informatics

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This paper is dedicated to Prof. Paola Gramatica on the occasion of her retirement.Abstract: The increase of chemical pollutants detected in different aquatic environments over the past few years has been in the focus of several studies related to their occurrence, transport, fate, and hazards, or risks to human and environmental health. In Brazil, recent studies have been conducted on the occurrence of a series of organic micropollutants (OMPs) in aquatic environments. Nevertheless, the toxicological information and environmental behavior for most of these pollutants are still difficult to evaluate. We obtained consensus models using a combina-tion of VolSurf and Dragon descriptors and Random Forest approach to predict the toxicity against Daphnia magna and Pimephales promelas for compounds identified in different sources of water in Brazil. The models showed satisfactory performance when compared with other approaches, such as Toxicity Estimation Software Tool (T.E.S.T.), etc. Both models can be used as complementary tools to aid in the prediction of organic compounds against both organisms.

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Section: Introductionmentioning

confidence: 99%

Predictive Computational Tools for Assessment of Ecotoxicological Activity of Organic Micropollutants in Various Water Sources in Brazil

Silva

Lorenzo

Lopes

et al. 2019

Molecular Informatics

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Predictive ecotoxicity of MoA 1 of organic chemicals using in silico approaches

Silva

Alves

Scotti

et al. 2018

Ecotoxicology and Environmental Safety

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In Silico Studies of Lamiaceae Diterpenes with Bioinsecticide Potential against Aphis gossypii and Drosophila melanogaster

et al. 2021

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Background: The growing demand for agricultural products has led to the misuse/overuse of insecticides; resulting in the use of higher concentrations and the need for ever more toxic products. Ecologically, bioinsecticides are considered better and safer than synthetic insecticides; they must be toxic to the target organism, yet with low or no toxicity to non-target organisms. Many plant extracts have seen their high insecticide potential confirmed under laboratory conditions, and in the search for plant compounds with bioinsecticidal activity, the Lamiaceae family has yielded satisfactory results. Objective: The aim of our study was to develop computer-assisted predictions for compounds with known insecticidal activity against Aphis gossypii and Drosophila melanogaster. Results and conclusion: Structure analysis revealed ent-kaurane, kaurene, and clerodane diterpenes as the most active, showing excellent results. We also found that the interactions formed by these compounds were more stable, or presented similar stability to the commercialized insecticides tested. Overall, we concluded that the compounds bistenuifolin L (1836) and bistenuifolin K (1931), were potentially active against A. gossypii enzymes; and salvisplendin C (1086) and salvixalapadiene (1195), are potentially active against D. melanogaster. We observed and highlight that the diterpenes bistenuifolin L (1836), bistenuifolin K (1931), salvisplendin C (1086), and salvixalapadiene (1195), present a high probability of activity and low toxicity against the species studied.

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Quantitative Structure–Sorption Relationships of Pesticides Used in the Sugarcane Industry in the Northern Coastal Area of Paraíba State, Brazil

Cited by 3 publications

References 25 publications

Predictive Computational Tools for Assessment of Ecotoxicological Activity of Organic Micropollutants in Various Water Sources in Brazil

Predictive Computational Tools for Assessment of Ecotoxicological Activity of Organic Micropollutants in Various Water Sources in Brazil

Predictive ecotoxicity of MoA 1 of organic chemicals using in silico approaches

In Silico Studies of Lamiaceae Diterpenes with Bioinsecticide Potential against Aphis gossypii and Drosophila melanogaster

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