4.7 Article

QSPR Modeling of Soil Sorption Coefficients (KOC) of Pesticides Using SPA-ANN and SPA-MLR

Journal

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
Volume 57, Issue 15, Pages 7153-7158

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/jf9008839

Keywords

Quantitative structure-activity relationship; soil sorption coefficients; successive projection algorithm; artificial neural network

Funding

  1. Consejo Nacional de Investigations Cientificas y Tecnicas (CONICET)

Ask authors/readers for more resources

A quantitative structure-property relationship (QSPR) study was conducted to predict the adsorption coefficients of some pesticides. The successive projection algorithm feature selection (SPA) strategy was used as descriptor selection and model development method. Modeling of the relationship between selected molecular descriptors and adsorption coefficient data was achieved by linear (multiple linear regression; MLR) and nonlinear (artificial neural network; ANN) methods. The QSPR models were validated by cross-validation as well as application of the models to predict the K-OC of external set compounds, which did not contribute to model development steps. Both linear and nonlinear methods provided accurate predictions, although more accurate results were obtained by the ANN model. The root-mean-square errors of test set obtained by MLR and ANN models were 0.3705 and 0.2888, respectively.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.7
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

Article Instruments & Instrumentation

Video-based fractional order identification of diffusion dynamics for the analysis of migration rates of polar and nonpolar liquids: Water and oil studies

Stefani I. E. Andrade, Roberto K. H. Galvao, Mario C. U. Araujo, Sillas Hadjiloucas

Summary: Real-time observation of water and oil diffusion dynamics using video images, accurate localization of the liquid front achieved through Savitzky-Golay derivative filtering. System identification shows that a fractional-order model with only two parameters can describe the diffusion process dynamics. This method opens the way for video-based cellulose filter paper microfluidics and lateral flow assays, which are cost-effective and have broad diagnostic applications.

REVIEW OF SCIENTIFIC INSTRUMENTS (2021)

Article Chemistry, Analytical

In-situ authentication of goat milk in terms of its adulteration with cow milk using a low-cost portable NIR spectrophotometer

Elainy Virginia dos Santos Pereira, David Douglas de Sousa Fernandes, Mario Cesar Ugulino de Araujo, Paulo Henrique Goncalves Dias Diniz, Maria Ines Sucupira Maciel

Summary: This study demonstrated the feasibility of using a miniaturized NIR spectrophotometer in conjunction with the iSPA-PLS-DA method for on-site authentication of goat milk, ultimately proving the high accuracy and cost-effectiveness of this approach in identifying raw goat milk.

MICROCHEMICAL JOURNAL (2021)

Article Chemistry, Applied

Scores selection via Fisher's discriminant power in PCA-LDA to improve the classification of food data

Valber Elias de Almeida, David Douglas de Sousa Fernandes, Paulo Henrique Goncalves Dias Diniz, Adriano de Araujo Gomes, Germano Veras, Roberto Kawakami Harrop Galvao, Mario Cesar Ugulino Araujo

Summary: This paper introduces a new algorithm, PCA-DP-LDA, for solving classification problems of food data using PCA and LDA. Compared with conventional methods, PCA-DP-LDA achieves more parsimonious and interpretable results, with similar or better classification performance.

FOOD CHEMISTRY (2021)

Article Chemistry, Analytical

A video processing and machine vision-based automatic analyzer to determine sequentially total suspended and settleable solids in wastewater

Railson de Oliveira Ramos, David Douglas de Sousa Fernandes, Valber Elias de Almeida, Paulo Henrique Gonsalves Dias Diniz, Wilton Silva Lopes, Valderi Duarte Leite, Mario Cesar Ugulino de Araujo

Summary: Monitoring the levels of total suspended solids (TSS) and settleable solids (SetS) in wastewater is crucial for maintaining water quality parameters. Traditional reference methods for determining TSS and SetS are time-consuming and expensive. To address this issue, researchers developed SWAMVA, a new analytical instrument equipped with a machine vision-based automatic sampler and software for real-time digital movie capture. SWAMVA significantly reduced the analysis volume and time while providing accurate and precise results.

ANALYTICA CHIMICA ACTA (2022)

Article Chemistry, Applied

Feasibility study on quantification and authentication of the cassava starch content in wheat flour for bread-making using NIR spectroscopy and digital images

Ellen Souza de Almeida Duarte, Valber Elias de Almeida, Gean Bezerra da Costa, Mario Cesar Ugulino de Araujo, Germano Veras, Paulo Henrique Goncalves Dias Diniz, David Douglas de Sousa Fernandes

Summary: The study showed that NIR spectroscopy and CACHAS can be used to determine the cassava starch content in wheat flour, with NIR spectroscopy being more suitable for definitive quantitative and qualitative analysis, while CACHAS can only provide an alternative preliminary analysis.

FOOD CHEMISTRY (2022)

Article Marine & Freshwater Biology

Studies of the liposolubility and the ecotoxicity of MC-LR degradation by-products using computational molecular modeling and in-vivo tests with Chlorella vulgaris and Daphnia magna

Maria Virginia da Conceicao Albuquerque, Railson de Oliveira Ramos, Valderi Duarte Leite, Jose Tavares de Sousa, Mario Cesar Ugulino de Araujo, Beatriz Susana Ovruski de Ceballos, Wilton Silva Lopes

Summary: Computational molecular modeling, mass spectrometry and in-vivo tests were used to investigate the liposolubility and ecotoxicity of MC-LR degradation byproducts in Fenton process. One of the byproducts was found to be more fat-soluble and more toxic compared to the original substance.

AQUATIC TOXICOLOGY (2022)

Article Food Science & Technology

Simultaneous Voltammetric Determination of Tryptamine and Histamine in Wines Using a Carbon Paste Electrode Modified with Nickel Phthalocyanine

Anabel S. Lourenco, Tassio A. Nunes, Amanda C. Silva, Williame F. Ribeiro, Mario C. U. Araujo

Summary: In this study, a square wave voltammetric method was developed for simultaneous determination of tryptamine and histamine in wine using a carbon paste electrode modified with nickel phthalocyanine. The proposed sensor showed high selectivity and accuracy, providing recovery values within a range of 82.65-103.02% for the analyzed biogenic amines.

FOOD ANALYTICAL METHODS (2022)

Article Chemistry, Applied

Fast automated method for the direct determination of total antimony in grape juice samples by hydride generation and atomic fluorescence spectrometric detection without external pretreatment

Eduardo A. Lima, Francisco A. S. Cunha, Maria J. Oliveira, Wellington S. Lyra, Mario M. S. Junior, Josue C. C. Santos, Sergio L. C. Ferreira, Mario C. U. Araujo, Luciano F. Almeida

Summary: This study developed a fast and sensitive method for the determination of inorganic antimony in grape juice samples. The method allows for quick sample pretreatment and analysis, and provides accurate and reliable results. The method is environmentally friendly and efficient for handling and analyzing a large number of samples.

FOOD CHEMISTRY (2022)

Article Chemistry, Analytical

A voltammetric method for diuron determination in river water

Fernanda S. Soares, Raissa T. E. Ramalho, Amanda C. Silva, Mario C. U. Araujo

Summary: A sensitive, simple, fast, and inexpensive method for determining diuron in water using square wave voltammetry and a glassy carbon electrode is presented. This method was developed to evaluate diuron contamination in river waters close to sugarcane cultivation, located in the metropolitan region of Joao Pessoa, in the state of Paraiba, Brazil. The results showed that the proposed method has a linear response ranging from 38.5-115.0 nmol L-1 (r(2) = 0.993), a LOD equal to 0.2 nmol L-1, and recovery rates from 88.0 to 108.0%. The method does not require any previous chemical treatment of the sample, contributing to green analytical chemistry.

ELECTROANALYSIS (2023)

Article Environmental Sciences

Treatment of wastewater for reuse using advanced oxidation process: a bacterial inactivation mechanism approach

R. O. Ramos, W. S. Lopes, Y. H. D. M. Luna, M. V. da C. Albuquerque, V. D. Leite, J. T. de Sousa, M. C. U. Araujo

Summary: This study aimed to explain the differences in kinetic between reuse water disinfection processes using UV-C radiation and OH center dot radicals through molecular pathways. The results showed that the Fenton reaction was significantly more effective in inactivating thermotolerant coliforms (TTC) compared to H2O2/UV-C or direct UV-C. This superiority was attributed to the powerful action of OH center dot in disassembling the molecular structure of E. coli cell wall and inducing the collapse of the entire cell structure, as demonstrated through molecular mechanisms. Under optimized conditions, treatment with an anaerobic hybrid reactor, intermittent sand filter, and Fenton process achieved high removal rates for TOC, turbidity, and TTC, making the final effluent suitable for direct potable reuse.

INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY (2023)

Article Chemistry, Multidisciplinary

Determination of Coumarin in Mikania glomerata Infusions by Square-Wave Voltammetry Using a Boron-Doped Diamond Electrode

Denise M. Nobrega, Anabel S. Lourenco, David Douglas S. Fernandes, Wellington S. Lyra, Edilene D. T. Moreira, Paulo Henrique G. D. Diniz, Mario C. U. Araujo

Summary: This paper introduces a voltammetric method for determining the coumarin content in guaco leaves, and verifies the reliability of this method. The results show that this method is consistent with high-performance liquid chromatography.

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (2022)

Article Chemistry, Analytical

Bat algorithm for variable selection in multivariate classification modeling using linear discriminant analysis

Juliana da Cruz Souza, Sofacles F. C. Soares, Lauro Cassio M. de Paula, Clarimar J. Coelho, Mario Cesar Ugulino de Araujo, Edvan Cirino da Silva

Summary: This paper introduces a bat-inspired algorithm for variable selection in linear discriminant analysis (LDA). The algorithm simulates the echolocation behavior of bats when searching for prey and uses a cost function associated with the average risk of misclassification in LDA. The results show that the algorithm performs similarly to genetic algorithm (GA-LDA) and successive projection algorithm (SPA-LDA) in classifying coffee and vegetable oil samples, and outperforms them in classifying ovarian cancer samples.

MICROCHEMICAL JOURNAL (2023)

Article Chemistry, Analytical

Classification of instant coffees based on caffeine content and roasting degree using NIR spectrometry and multivariate analysis

Rossana O. Nobrega, Suelly F. da Silva, David D. S. Fernandes, Welligton S. Lyra, Taynna K. L. de Araujo, Paulo H. G. D. Diniz, Mario C. U. Araujo

Summary: In this study, near-infrared spectroscopy and multivariate classification tools were used to develop methods for authenticating and checking the compliance of decaffeinated instant coffees, as well as discriminating between regular instant coffees according to the roasting degree. The combination of these techniques proved to be valuable and fast for checking the quality of instant coffees.

MICROCHEMICAL JOURNAL (2023)

Article Chemistry, Multidisciplinary

Carbon Dots from Pilosocereus gounellei for Fluorimetric Determination of Tannin in Tea Using a Flow-Batch System

Kelly D. Silva, Stefani I. E. Andrade, Marcelo B. Lima, Severino S. Monte-Filho, Mario C. U. Araujo, Ricardo A. C. Lima

Summary: In this study, xiquexique cactus was used for the synthesis of highly fluorescent carbon dots, which were then used for the determination of tannins in teas. The proposed method was fast, low-cost, and eco-friendly, and showed no significant difference compared to the reference method.

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (2023)

Article Engineering, Chemical

Pathways, by-products, reaction intermediates, and kinetics study of degradation of profenofos via photo-assisted peroxidation

Railson O. Ramos, Maria V. C. Albuquerque, Suelly F. da Silva, Wellington S. Lyra, Mario Cesar U. Araujo, Jose T. de Sousa, Valderi D. Leite, Wilton S. Lopes

Summary: This article presents a detailed study on the oxidation mechanism and kinetics of profenofos by HO center dot radicals. The oxidation reaction showed different behaviors in acidic and basic environments. Various oxidation by-products and reaction intermediates were identified, and the main mechanisms involved in the mineralization process were analyzed.

DESALINATION AND WATER TREATMENT (2022)

No Data Available