{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,5]],"date-time":"2026-11-05T03:25:51Z","timestamp":1793849151099,"version":"4.6.1"},"reference-count":44,"publisher":"Oxford University Press (OUP)","license":[{"start":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T00:00:00Z","timestamp":1791331200000},"content-version":"am","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/pages\/standard-publication-reuse-rights"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The channel catfish (Ictalurus punctatus) is vital to aquatic ecosystems and the aquaculture industry, regulating food webs, cycling nutrients, and indicating ecosystem health because of its habitat adaptability. The rise of harmful industrial organic chemicals exposes the limits of traditional toxicity tests, such as animal testing, which are often unreliable, costly, time-consuming, and ethically problematic. To overcome these issues, in silico methods, especially quantitative structure\u2013activity relationships (QSARs), can offer a reliable, animal-free alternative for predicting toxicity. Using toxicity endpoint data from the U.S. Environmental Protection Agency\u2019s ECOTOXicology database, we developed the first species-specific QSAR models for I. punctatus based on two-dimensional molecular descriptors, enabling safer and more ethical environmental assessments. We developed four duration-specific QSAR models (24, 48, 72, and 96\u2009hr) using curated mortality datasets comprising 187, 89, 49, and 246 compounds, respectively. The models demonstrated strong goodness of fit, robustness, and predictive power, as validated internally (R2\u2009=\u20090.711\u2212.828, QLOO2\u2009=\u20090.646\u2009\u2212\u20090.769) and externally (QF12\u2009=\u20090.717\u2009\u2212\u20090.773, QF22\u2009=\u20090.715\u2009\u2212\u20090.761). To ensure that our models are practically reproducible, we predicted toxicity for &amp;gt;1,500 new chemicals, identifying the 10 most and least toxic compounds and their specific structural characteristics, which will help design safer chemicals and manage sustainable channel catfish populations to support a healthy aquatic ecosystem.<\/jats:p>","DOI":"10.1093\/etojnl\/vgag267","type":"journal-article","created":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T16:35:52Z","timestamp":1791390952000},"source":"Crossref","is-referenced-by-count":0,"title":["In silico toxicity assessment of diverse organic chemicals in channel catfish (\n                    <i>Ictalurus punctatus<\/i>\n                    ): Duration-specific quantitative structure\u2013activity relationship modeling (24\u201396 hr), mechanistic interpretation, and data gap filling"],"prefix":"10.1093","author":[{"given":"Aniket","family":"Nath","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4796-3915","authenticated-orcid":false,"given":"Probir Kumar","family":"Ojha","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Technology, Drug Discovery and Development Laboratory, Jadavpur University 1 , Kolkata,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2026,10,7]]},"reference":[{"key":"2026110421420511100_vgag267-B1","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2024.e33905","article-title":"Health benefits and health risks of contaminated fish consumption: Current research outputs, research approaches, and perspectives","volume":"10","author":"Abera","year":"2024","journal-title":"Heliyon"},{"key":"2026110421420511100_vgag267-B2","volume-title":"Pesticide Properties Database (PPDB)","author":"Agriculture and Environment Research Unit","year":"2026"},{"key":"2026110421420511100_vgag267-B3","volume-title":"QSAR model development using DTC Lab software tools","author":"Ambure","year":"2018"},{"key":"2026110421420511100_vgag267-B4","doi-asserted-by":"publisher","first-page":"49","DOI":"10.1002\/etc.5620170108","article-title":"Fish reproduction: An ecologically relevant indicator of endocrine disruption","volume":"17","author":"Arcand-Hoy","year":"1998","journal-title":"Environmental Toxicology and Chemistry"},{"key":"2026110421420511100_vgag267-B5","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1577\/1548-8667(1992)004&lt;0017:EOAOGA&gt;2.3.CO;2","article-title":"Effects of ammonia on growth and survival of recently hatched channel catfish","volume":"4","author":"Bader","year":"1992","journal-title":"Journal of Aquatic Animal Health"},{"key":"2026110421420511100_vgag267-B6","doi-asserted-by":"publisher","first-page":"102840","DOI":"10.1016\/j.jics.2026.102840","article-title":"Decoding fish toxicity: An intelligent consensus-based approach for toxicity prediction and identification of influential structural fragments in Heteropneustes fossilis","volume":"103","author":"Bhattacharyya","year":"2026","journal-title":"Journal of the Indian Chemical Society"},{"key":"2026110421420511100_vgag267-B7","doi-asserted-by":"publisher","first-page":"1576","DOI":"10.1021\/acs.est.8b04394","article-title":"The use of molecular descriptors to model pharmaceutical uptake by a fish primary gill cell culture epithelium","volume":"53","author":"Chang","year":"2019","journal-title":"Environmental Science & Technology"},{"key":"2026110421420511100_vgag267-B8","author":"Chemaxon","year":"2015"},{"key":"2026110421420511100_vgag267-B9","doi-asserted-by":"publisher","first-page":"2320","DOI":"10.1021\/ci200211n","article-title":"Real external predictivity of QSAR models: How to evaluate it? 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