Linear and non-linear relationships mapping the Henry’s law parameters of organic pesticides |
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| Authors: | Mohammad Goodarzi Erlinda V Ortiz Leandro dos S Coelho Pablo R Duchowicz |
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| Institution: | 1. Department of Pharmaceutical Chemistry, University of Belgrade, Faculty of Pharmacy, Vojvode Stepe 450, 11000 Belgrade, Serbia;2. Department of Organic Chemistry, University of Belgrade, Faculty of Pharmacy, Vojvode Stepe 450, 11000 Belgrade, Serbia;1. Centro de Investigaciones Ópticas, (CONICET-UNLP-CIC), POBox N° 3 (1897) Gonnet-La Plata, Argentina;2. UIDET OPTIMO, Departamento de Ciencias Básicas, Facultad de Ingeniería, Universidad Nacional de La Plata. Argentina;3. Departamento de Física, Facultad de Ciencias, Universidad del Bio-Bio, Avda. Collao 1202, Concepción, Chile;1. Plasma Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, H-1117 Budapest XI., Magyar tudósok körútja 2, Hungary;2. Department of Applied Chemistry, Faculty of Food Science, Corvinus University of Budapest, H-1118 Budapest XI., Villányi út 29-43, Hungary;3. Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, H-1117 Budapest XI., Magyar tudósok körútja 2, Hungary;1. Centro de Investigaciones Ópticas, CIOp (CONICET–UNLP– CIC), P.O. Box Nº 3 (1897) Gonnet-La Plata, Argentina;2. UIDET OPTIMO, Departamento de Ciencias Básicas, Facultad de Ingeniería, Universidad Nacional de La Plata. La Plata, Argentina;3. Ophthalmology at the New York University School of Medicine, The New York Eye Cancer Center, New York City, USA;4. Ocular Tumor Services: The New York Eye Cancer Center, The New York Eye and Ear Infirmary, New York University School of Medicine, New York City, USA |
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| Abstract: | This work aims to predict the air to water partitioning for 96 organic pesticides by means of the Quantitative Structure–Property Relationships Theory. After performing structural feature selection with Genetics Algorithms and Replacement Method linear approaches, it is found that among the most important molecular features appears the Moriguchi octanol–water partition coefficient, and higher lipophilicities would lead to compounds having higher Henry’s law constants. We also compare the statistical performance achieved by four fully-connected Feed-Forward Multilayer Perceptrons Artificial Neural Networks. The statistical results found reveal that the best performing model uses the Levenberg–Marquardt with Bayesian regularization (BR) weighting function for achieving the most accurate predictions. |
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