Directions in QSAR Modeling for Regulatory Uses in OECD Member Countries, EU and in Russia

Fjodorova, Natalja; Novich, M.; Vrachko, Marjan; Smirnov, Vjacheslav; Харчевникова, Н. В.; Жолдакова, З. И.; Novikov, S. M.; Скворцова, Н.А.; Филимонов, Д. А.; Poroikov, Vladimir; Benfenati, Emilio

doi:10.1080/10590500802135578

Cited by 41 publications

(32 citation statements)

References 30 publications

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“…The QSAR approach for toxicity predictions is also encouraged in the REACH (Registration, Evaluation, Authorization and Restriction of Chemicals) legislation of the European Union. 12 However, the in silico models should be developed in accordance with the guidelines of the Organization for Economic Cooperation and Development (OECD). 13 Vibrio fischeri (V. fischeri) is a Gram-negative, rod-shaped bacterium, and considered as an important member in a marine ecosystem.…”

Section: Introductionmentioning

confidence: 99%

Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests

et al. 2016

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Despite possessing an interesting chemical nature and tuneable physicochemical properties, ionic liquids (ILs) must have their ecotoxicity tested in order to be commercialized. The water solubility of ILs allows their easy access to the aquatic compartment of the ecosystem creating a potential hazard to aquatic organisms. Hence, it is relevant to design ionic liquids with lower toxicity while keeping the desired properties of interest. Considering the possibility of an enormous number of combinations of different cations and anions, a rational guidance for the structural design of ionic liquids is essential in order to prioritize the synthesis as well as testing of selected molecules only. Predictive in silico models, such as quantitative structure-activity relationship (QSAR) models, can play a pivotal role in exploring the important chemical attributes contributing to the response activity. These models may then lead to the design of novel ionic liquids. The present study aims at developing predictive QSAR models for the ecotoxicity of ionic liquids using the bacteria Vibrio fischeri as an indicator response species. Instead of a single model, here we have used multiple models to capture more complete structural information of ionic liquids for toxicity towards Vibrio fischeri. The derived chemical attributes have been implemented in designing new analogues, some of which have been synthesized and had their ecotoxicity tested for the same model organism. The predictive QSAR models reported here can be used for ecotoxicity prediction of new IL chemicals and for data-gap filling. Moreover, the synthesized low-toxic ILs could be considered for evaluation as well as for application in suitable processes serving the purpose of industry and academia.

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Section: Introductionmentioning

confidence: 99%

Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests

et al. 2016

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“…With increasing concern about the environmental pollution and human health, the manufacture, storage, distribution, and release of these hazardous substances after their application to the environment are controlled and regulated at various levels by different governments and regulatory agencies worldwide. Applications of analogues, SAR and QSAR of different pharmaceuticals are also providing useful information in a regulatory decision making context in the absence of experimental data [ 140 ]. Most commonly employed predictive in silico tools are depicted in Fig.…”

Section: In Silico Modeling Of Ecotoxicity Using Sar and Qsar Approachesmentioning

confidence: 99%

“…The models are listed by countries and by the property or effect included. The models can be useful as a screening tool, when there is a lacking of chemical-specifi c data, for establishing priorities for chemical assessment and for identifying issues of potential concern [ 140 ]. …”

Section: Oecd's Database On Risk Assessment Modelsmentioning

confidence: 99%

In Silico Models for Ecotoxicity of Pharmaceuticals

Roy

Kar

2016

Methods in Molecular Biology

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Pharmaceuticals and their active metabolites are one of the significantly emerging environmental toxicants. The major routes of entry of pharmaceuticals into the environment are industries, hospitals, or direct disposal of unwanted or expired drugs made by the patient. The most important and distinct features of pharmaceuticals are that they are deliberately designed to have an explicit mode of action and designed to exert an effect on humans and other living systems. This distinctive feature makes pharmaceuticals and their metabolites different from other chemicals, and this necessitates the evaluation of the direct effects of pharmaceuticals in various environmental compartments as well as to living systems. In this background, the alarming situation of ecotoxicity of diverse pharmaceuticals have forced government and nongovernment regulatory authorities to recommend the application of in silico methods to provide quick information about the risk assessment and fate properties of pharmaceuticals as well as their ecological and indirect human health effects. This chapter aims to offer information regarding occurrence of pharmaceuticals in the environment, their persistence, environmental fate, and toxicity as well as application of in silico methods to provide information about the basic risk management and fate prediction of pharmaceuticals in the environment. Brief ideas about toxicity endpoints, available ecotoxicity databases, and expert systems employed for rapid toxicity predictions of ecotoxicity of pharmaceuticals are also discussed.

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“…The models are expressed in the form of equations making the models transparent while many are based on non-linear approaches using machine learning (Cho et al, 2013;Fatemi and Izadiyan, 2011;Torrecilla et al, 2009Torrecilla et al, , 2010Yan et al, 2012;Zhao et al, 2014), which are less transparent and difficult to be reproduced by other groups of researchers. Note that transparency of models is a requirement according to the OECD guideline 2 (Fjodorova et al, 2008). Many of the earlier QSAR reports on the rat toxicity endpoint were based on only a limited number of compounds and most of them did not use multiple strategies of validation.…”

Section: Introductionmentioning

confidence: 99%

“…These methods have attracted the attention of different chemical regulatory authorities and environmental protection agencies. The organization for economic co-operation and development (OECD) has also accepted the use of QSARs for regulatory purposes and recommended a set of five guidelines (a defined endpoint, an unambiguous and reproducible algorithm, a defined applicability domain, appropriate measures of statistical fitting and validation, and finally a mechanistic interpretation, if possible) for development of predictive QSAR tools (Fjodorova et al, 2008).…”

Section: Introductionmentioning

confidence: 99%

Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines

Das

Roy

Popelier³

2015

Chemosphere

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Directions in QSAR Modeling for Regulatory Uses in OECD Member Countries, EU and in Russia

Cited by 41 publications

References 30 publications

Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests

Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests

In Silico Models for Ecotoxicity of Pharmaceuticals

Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines

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