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Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints.

ABSTRACT: BACKGROUND:Quantitative and qualitative structure–activity relationships (QSARs) have been used to understand chemical behavior for almost a century. The main source of QSAR models is the scientific literature, but the open question is how well these models are documented. OBJECTIVES:The main aim of this study was to critically analyze the publication practices of QSARs with regard to transparency, potential reproducibility, and independent verification. The focus was on the level of technical completeness of the published QSARs. METHODS:A total of 1,533 QSAR articles reporting 79 individual endpoints, mostly in environmental and health science, were reviewed. The QSAR parameters required for technical completeness were grouped into five categories: chemical structures, experimental endpoint values, descriptor values, mathematical representation of the model, and predicted endpoint values. The data were summarized and discussed using Circos plots. RESULTS:Altogether, 42.5% of the reviewed articles were found to be potentially reproducible. The potential reproducibility for different endpoint groups varied; the respective rates were 39% for physical and chemical properties, 52% for ecotoxicity, 56% for environmental fate, 30% for human health, and 32% for toxicokinetics. The reproducibility of QSARs is discussed and placed in the context of the reproducibility of the experimental methods. Included are 65 references to open QSAR datasets as examples of models restored from scientific articles. DISCUSSION:Strikingly poor documentation of QSARs was observed, which reduces the transparency, availability, and consequently, the application of research results in scientific, industrial, and regulatory areas. A list of the components needed to ensure the best practices for QSAR reporting is provided, allowing long-term use and preservation of the models. This list also allows an assessment of the reproducibility of models by interested parties such as journal editors, reviewers, regulators, evaluators, and potential users. https://doi.org/10.1289/EHP3264.

SUBMITTER: Piir G

PROVIDER: S-EPMC6371683 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

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Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints.

Piir Geven G Kahn Iiris I García-Sosa Alfonso T AT Sild Sulev S Ahte Priit P Maran Uko U

Environmental health perspectives 20181201 12

<h4>Background</h4>Quantitative and qualitative structure–activity relationships (QSARs) have been used to understand chemical behavior for almost a century. The main source of QSAR models is the scientific literature, but the open question is how well these models are documented.<h4>Objectives</h4>The main aim of this study was to critically analyze the publication practices of QSARs with regard to transparency, potential reproducibility, and independent verification. The focus was on the level ...[more]

PMID: 30561225

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Project description:The collection of chemical structure information and associated experimental data for quantitative structure-activity/property relationship (QSAR/QSPR) modeling is facilitated by an increasing number of public databases containing large amounts of useful data. However, the performance of QSAR models highly depends on the quality of the data and modeling methodology used. This study aims to develop robust QSAR/QSPR models for chemical properties of environmental interest that can be used for regulatory purposes. This study primarily uses data from the publicly available PHYSPROP database consisting of a set of 13 common physicochemical and environmental fate properties. These datasets have undergone extensive curation using an automated workflow to select only high-quality data, and the chemical structures were standardized prior to calculation of the molecular descriptors. The modeling procedure was developed based on the five Organization for Economic Cooperation and Development (OECD) principles for QSAR models. A weighted k-nearest neighbor approach was adopted using a minimum number of required descriptors calculated using PaDEL, an open-source software. The genetic algorithms selected only the most pertinent and mechanistically interpretable descriptors (2-15, with an average of 11 descriptors). The sizes of the modeled datasets varied from 150 chemicals for biodegradability half-life to 14,050 chemicals for logP, with an average of 3222 chemicals across all endpoints. The optimal models were built on randomly selected training sets (75%) and validated using fivefold cross-validation (CV) and test sets (25%). The CV Q2 of the models varied from 0.72 to 0.95, with an average of 0.86 and an R2 test value from 0.71 to 0.96, with an average of 0.82. Modeling and performance details are described in QSAR model reporting format and were validated by the European Commission's Joint Research Center to be OECD compliant. All models are freely available as an open-source, command-line application called OPEn structure-activity/property Relationship App (OPERA). OPERA models were applied to more than 750,000 chemicals to produce freely available predicted data on the U.S. Environmental Protection Agency's CompTox Chemistry Dashboard.

Dataset Information

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints.

Publications

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints.

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