J Chem Inf Model - Quantitative structure-activity relationship models for ready biodegradability of chemicals.

Tópicos

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Resumo

The European REACH regulation requires information on ready biodegradation, which is a screening test to assess the biodegradability of chemicals. At the same time REACH encourages the use of alternatives to animal testing which includes predictions from quantitative structure-activity relationship (QSAR) models. The aim of this study was to build QSAR models to predict ready biodegradation of chemicals by using different modeling methods and types of molecular descriptors. Particular attention was given to data screening and validation procedures in order to build predictive models. Experimental values of 1055 chemicals were collected from the webpage of the National Institute of Technology and Evaluation of Japan (NITE): 837 and 218 molecules were used for calibration and testing purposes, respectively. In addition, models were further evaluated using an external validation set consisting of 670 molecules. Classification models were produced in order to discriminate biodegradable and nonbiodegradable chemicals by means of different mathematical methods: k nearest neighbors, partial least squares discriminant analysis, and support vector machines, as well as their consensus models. The proposed models and the derived consensus analysis demonstrated good classification performances with respect to already published QSAR models on biodegradation. Relationships between the molecular descriptors selected in each QSAR model and biodegradability were evaluated.

Resumo Limpo

european reach regul requir inform readi biodegrad screen test assess biodegrad chemic time reach encourag use altern anim test includ predict quantit structureact relationship qsar model aim studi build qsar model predict readi biodegrad chemic use differ model method type molecular descriptor particular attent given data screen valid procedur order build predict model experiment valu chemic collect webpag nation institut technolog evalu japan nite molecul use calibr test purpos respect addit model evalu use extern valid set consist molecul classif model produc order discrimin biodegrad nonbiodegrad chemic mean differ mathemat method k nearest neighbor partial least squar discrimin analysi support vector machin well consensus model propos model deriv consensus analysi demonstr good classif perform respect alreadi publish qsar model biodegrad relationship molecular descriptor select qsar model biodegrad evalu

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