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      First Novel Workflow for Semiquantification of Emerging Contaminants in Environmental Samples Analyzed by Gas Chromatography–Atmospheric Pressure Chemical Ionization–Quadrupole Time of Flight–Mass Spectrometry

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          Abstract

          The ionization efficiency of emerging contaminants was modeled for the first time in gas chromatography-high-resolution mass spectrometry (GC-HRMS) which is coupled to an atmospheric pressure chemical ionization source (APCI). The recent chemical space has been expanded in environmental samples such as soil, indoor dust, and sediments thanks to recent use of high-resolution mass spectrometric techniques; however, many of these chemicals have remained unquantified. Chemical exposure in dust can pose potential risk to human health, and semiquantitative analysis is potentially of need to semiquantify these newly identified substances and assist with their risk assessment and environmental fate. In this study, a rigorously tested semiquantification workflow was proposed based on GC-APCI-HRMS ionization efficiency measurements of 78 emerging contaminants. The mechanism of ionization of compounds in the APCI source was discussed via a simple connectivity index and topological structure. The quantitative structure–property relationship (QSPR)-based model was also built to predict the APCI ionization efficiencies of unknowns and later use it for their quantification analyses. The proposed semiquantification method could be transferred into the household indoor dust sample matrix, and it could include the effect of recovery and matrix in the predictions of actual concentrations of analytes. A suspect compound, which falls inside the application domain of the tool, can be semiquantified by an online web application, free of access at http://trams.chem.uoa.gr/semiquantification/.

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          A Concordance Correlation Coefficient to Evaluate Reproducibility

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            QSAR modeling: where have you been? Where are you going to?

            Quantitative structure-activity relationship modeling is one of the major computational tools employed in medicinal chemistry. However, throughout its entire history it has drawn both praise and criticism concerning its reliability, limitations, successes, and failures. In this paper, we discuss (i) the development and evolution of QSAR; (ii) the current trends, unsolved problems, and pressing challenges; and (iii) several novel and emerging applications of QSAR modeling. Throughout this discussion, we provide guidelines for QSAR development, validation, and application, which are summarized in best practices for building rigorously validated and externally predictive QSAR models. We hope that this Perspective will help communications between computational and experimental chemists toward collaborative development and use of QSAR models. We also believe that the guidelines presented here will help journal editors and reviewers apply more stringent scientific standards to manuscripts reporting new QSAR studies, as well as encourage the use of high quality, validated QSARs for regulatory decision making.
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              Principles of QSAR models validation: internal and external

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                Author and article information

                Journal
                Anal Chem
                Anal Chem
                ac
                ancham
                Analytical Chemistry
                American Chemical Society
                0003-2700
                1520-6882
                27 June 2022
                12 July 2022
                : 94
                : 27
                : 9766-9774
                Affiliations
                []Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens , Panepistimiopolis Zografou, 15771 Athens, Greece
                []Environmental Institute , Okružná 784/42, 97241 Koš, Slovak Republic
                Author notes
                [* ]Email: raalizadeh@ 123456chem.uoa.gr . Tel.:+302107274576. Fax: +302107274750.
                [* ]Email: ntho@ 123456chem.uoa.gr . Tel.:+302107274317. Fax: +302107274750.
                Author information
                https://orcid.org/0000-0001-9167-9060
                https://orcid.org/0000-0001-7980-2142
                https://orcid.org/0000-0002-5727-4999
                https://orcid.org/0000-0002-4624-4735
                Article
                10.1021/acs.analchem.2c01432
                9280717
                35760399
                c97e1e68-c48f-45d0-aa0e-417ce3dd3a4a
                © 2022 The Authors. Published by American Chemical Society

                Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works ( https://creativecommons.org/licenses/by-nc-nd/4.0/).

                History
                Funding
                Funded by: Hellenic Foundation for Research and Innovation, doi 10.13039/501100013209;
                Award ID: 1352
                Categories
                Article
                Custom metadata
                ac2c01432
                ac2c01432

                Analytical chemistry
                Analytical chemistry

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