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Chronic aquatic toxicity assessment of diverse chemicals on Daphnia magna using QSAR and chemical read-across.

التفاصيل البيبلوغرافية
العنوان: Chronic aquatic toxicity assessment of diverse chemicals on Daphnia magna using QSAR and chemical read-across.
المؤلفون: Kumar A; Drug Discovery and Development (DDD) Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India., Kumar V; Drug Theoretics and Cheminformatics (DTC) Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India., Ojha PK; Drug Discovery and Development (DDD) Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India., Roy K; Drug Theoretics and Cheminformatics (DTC) Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India. Electronic address: kunal.roy@jadavpuruniversity.in.
المصدر: Regulatory toxicology and pharmacology : RTP [Regul Toxicol Pharmacol] 2024 Mar; Vol. 148, pp. 105572. Date of Electronic Publication: 2024 Feb 05.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 8214983 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-0295 (Electronic) Linking ISSN: 02732300 NLM ISO Abbreviation: Regul Toxicol Pharmacol Subsets: MEDLINE
أسماء مطبوعة: Publication: <2003>- : Amsterdam : Elsevier
Original Publication: New York : Academic Press, [c1981-
مواضيع طبية MeSH: Daphnia magna* , Water Pollutants, Chemical*/toxicity, Animals ; Quantitative Structure-Activity Relationship ; Ecosystem ; Daphnia
مستخلص: We have modeled here chronic Daphnia toxicity taking pNOEC (negative logarithm of no observed effect concentration in mM) and pEC 50 (negative logarithm of half-maximal effective concentration in mM) as endpoints using QSAR and chemical read-across approaches. The QSAR models were developed by strictly obeying the OECD guidelines and were found to be reliable, predictive, accurate, and robust. From the selected features in the developed models, we have found that an increase in lipophilicity and saturation, the presence of electrophilic or electronegative or heavy atoms, the presence of sulphur, amine, and their related functionality, an increase in mean atomic polarizability, and higher number of (thio-) carbamates (aromatic) groups are responsible for chronic toxicity. Therefore, this information might be useful for the development of environmentally friendly and safer chemicals and data-gap filling as well as reducing the use of identified toxic chemicals which have chronic toxic effects on aquatic ecosystems. Approved classes of drugs from DrugBank databases and diverse groups of chemicals from the Chemical and Product Categories (CPDat) database were also assessed through the developed models.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2024 Elsevier Inc. All rights reserved.)
فهرسة مساهمة: Keywords: Aquatic toxicity; Chronic toxicity; Daphnia magna; QSAR; Read-across; Reproductive toxicity
المشرفين على المادة: 0 (Water Pollutants, Chemical)
تواريخ الأحداث: Date Created: 20240207 Date Completed: 20240322 Latest Revision: 20240322
رمز التحديث: 20240322
DOI: 10.1016/j.yrtph.2024.105572
PMID: 38325631
قاعدة البيانات: MEDLINE
الوصف
تدمد:1096-0295
DOI:10.1016/j.yrtph.2024.105572