Overview of Computational Toxicology Methods Applied in Drug and Green Chemical Discovery DOI Creative Commons
José I. Bueso-Bordils, G.M. Antón-Fos,

Rafael Martín-Algarra

и другие.

Journal of Xenobiotics, Год журнала: 2024, Номер 14(4), С. 1901 - 1918

Опубликована: Дек. 4, 2024

In the field of computational chemistry, computer models are quickly and cheaply constructed to predict toxicology hazards results, with no need for test material or animals as these predictions often based on physicochemical properties chemical structures. Multiple methodologies employed support in silico assessments machine learning (ML) deep (DL). This review introduces development toxicology, focusing ML DL emphasizing their importance toxicology. A fine balance between target potency, selectivity, absorption, distribution, metabolism, excretion, toxicity (ADMET) clinical safety should be achieved discover a potential new drug. It is advantageous perform virtual early possible drug processes, even before molecule synthesized. Currently, there numerous commercially available free web-based programs prediction, which can used construct various predictive models. The key features QSAR method also outlined, selection appropriate descriptors prerequisite robust predictions. addition, examples open-source tools applied prediction included, well application different methods design environmental

Язык: Английский

Proposal for a qualification system for New Approach Methodologies (NAMs) in the food and feed sector: example of implementation for nanomaterial risk assessment DOI Open Access
Andrea Haase, José G. Barroso,

Alessia Bogni

и другие.

EFSA Supporting Publications, Год журнала: 2024, Номер 21(9)

Опубликована: Сен. 1, 2024

Abstract Plenty of new approach methodologies (NAMs) for risk assessment have been developed but only some are included in OECD Test Guidelines (TGs) regulatory implementation. Nevertheless, NAMs increasingly applied, e.g. nanomaterial (NM) assessments. The EFSA Guidance on NM suggests that NAM‐derived data concerning degradation/dissolution (in relevant biofluids), intestinal uptake/crossing, genotoxicity, cytotoxicity, oxidative stress, (pro‐)inflammatory potential and barrier integrity, many which no TGs exist, to be evaluated first. Consequently, assessments involve from non‐guideline studies, requiring time‐consuming challenging case‐by‐case evaluations. Establishing an TG is a formal process aiming international use according the Mutual Acceptance Data (MAD). However, not every promising NAM can prioritised TGs. A qualification, based expert opinion, may enable efficient adequate specific context‐of‐use. Furthermore, it supports optimisation applications. Existing qualification systems operate context e.g., drug development tools (FDA) research into pharmaceuticals (EMA). NAMS4NANO consortium was tasked propose generic framework system chemical food feed sector speed up NAMs. Here we describe our proposal including evaluation criteria. detailed test method description, preferably as standard operating procedures (SOPs), describing set‐up its application phase crucial. scientific validity, i.e. reliability relevance context‐of‐use, needs demonstrated, suggest less rigorous compared We initially establish assessment, aligned with framework. This document interim version stipulate broader discussion among experts stakeholders.

Язык: Английский

Процитировано

4

Silver Accumulation and Ionomic Profile Alterations in Pigs: Evaluation of Silver Nanoparticles as Feed Supplements and Potential Human Exposure DOI Creative Commons
Bianca de Melo Santana,

Guilherme Carvalho Tremiliosi,

Bruno Lemos Batista

и другие.

ACS Agricultural Science & Technology, Год журнала: 2025, Номер unknown

Опубликована: Фев. 25, 2025

The antimicrobial properties of silver nanoparticles (AgNPs) in animal feed have drawn increasing attention as a potential alternative to antibiotics. However, concerns about bioaccumulation and possible effects on mineral homeostasis require thorough evaluation. This study investigates the Ag various tissues ionomic alterations pigs fed AgNPs complexed with carbohydrates (AgNPs@Carb). Silver concentrations were measured tissues, such liver, kidney, spleen, heart, cecal contents, at different time points following withdrawal nanoparticle-supplemented diet. Principal component analysis (PCA) assessed 18 elements across 10 tissues. Results indicate that primarily accumulates liver varying clearance rates estimated daily intake (EDI) for human consumption was evaluated, revealing low values all suggests exposure through edible from animals supplemented is minimal does not pose an immediate health risk. Significant changes also observed profiles, suggesting disrupt trace element homeostasis. These findings underscore importance understanding both biodistribution their long-term impact consumers.

Язык: Английский

Процитировано

0

Recent Innovations in Metal-Based Nanoparticles for Food Packaging: A Focus on Safety and Environmental Impact DOI Creative Commons
Hamed Ahari,

Azam Jafari,

Tuğba Özdal

и другие.

Applied Food Research, Год журнала: 2025, Номер unknown, С. 100860 - 100860

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0

Hazard screening of colloidal silica nanomaterials with varying degrees of silane surface functionalization: a safe-by-design case study DOI Creative Commons

Nienke Ruijter,

Ilaria Zanoni, Daniel Persson

и другие.

Particle and Fibre Toxicology, Год журнала: 2025, Номер 22(1)

Опубликована: Май 26, 2025

The Safe and Sustainable by Design (SSbD) concept facilitates the design of safer more sustainable chemicals materials is a crucial approach towards reaching goals set out in European Green Deal. It critical that suitable guidance provided on how to use new methodologies (NAMs) fill hazard data gaps for nanomaterials (NMs) facilitate SSbD decisions. Here, we showcase nano-specific vitro case study. five colloidal silica nanoforms (SiO2-NFs) under investigation this study are surface modified with varying amounts glycerolpropyl-organosilane groups. In study, simple yet comprehensive test battery along thorough particle characterization investigate effect silanization toxicity inform Cytotoxic, pro-inflammatory oxidative stress responses A549, dTHP-1, BEAS-2B cells after exposure SiO2-NFs submerged at air-liquid interface (ALI) decreased increasing silane modification. None showed reactivity or haemolytic potential. Deposition assessment using inductively coupled plasma - optical emission spectrometry (ICP-OES) revealed modification settling. two highest amount did not reach setting, they were therefore only tested ALI. Identical dose-response curves observed both testing ALI without low/intermediate functionalization, again showing decrease effects functionalization. We show assays provide valuable information decision making. cytotoxic, can be reduced deposition efficiency however, highlights behaviour cell culture medium should always performed testing. required reduce important future production nano-enabled products. Exposure, functionality, sustainability remain investigated draw full conclusions.

Язык: Английский

Процитировано

0

Monte Carlo Simulation of Pesticide Toxicity for Rainbow Trout (Oncorhynchus mykiss) Using New Criteria of Predictive Potential DOI Creative Commons
Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati

и другие.

Journal of Xenobiotics, Год журнала: 2025, Номер 15(3), С. 82 - 82

Опубликована: Июнь 1, 2025

Background: The toxicity of pesticides for fish in general and Rainbow Trout (Oncorhynchus mykiss) particular is an important ecological indicator required by regulations, it implies the use a large number fish. animals needed would be even higher to evaluate metabolites pesticide impurities. Considering ethical issues, costs, necessary resources, silico models often proposed. Aim study: We explore advanced Monte Carlo methods obtain improved results testing acute toxicity. Several versions stochastic simulation Trout, carried out using CORAL software, were studied. set substances was split into four subsets: active training, passive calibration, validation. Modeling repeated five times enable better statistical evaluation. To improve predictive potential models, index ideality correlation (IIC), intensity (CII), coefficient conformism prediction (CCCP) applied. Main novelty: most suitable observed case CCCP-based optimization SMILES-based descriptors, achieving R2 0.88 on validation set, all random splits, demonstrating consistent robust modeling performance. relationship information systems related QSAR new ideas discussed, assigning key role fundamental concepts like mass energy. study mentioned criteria during conducted computer experiments showed that though they are aimed at improving potential, their values do not correlate, except CII CCCP. This means that, general, impact considered has different nature, least mykiss). applicability domain model specific pesticides; software identifies outliers looking rare molecular fragments.

Язык: Английский

Процитировано

0

The Use of Core-Shell Nanoparticles in Photovoltaics DOI Creative Commons
Alexander Quandt, Daniel Wamwangi, Sandile Kumalo

и другие.

Photonics, Год журнала: 2025, Номер 12(6), С. 555 - 555

Опубликована: Май 31, 2025

The field of photovoltaics (PV) continually seeks innovative materials solutions to enhance the efficiency and stability their standard devices. Core-shell nanoparticles have emerged as a promising new technology with unique structural attributes widely tunable properties. This paper reviews use plasmonic core-shell in PV applications through various experimental validations. We describe advancements design control over properties highlight integration into solar cells, based on ability finely tune optical, electronic, chemical also discuss results for organic, perovskite, dye-sensitized where been successfully deployed. Additionally, we identify gaps current research, such need scalable synthesis methods long-term assessments, will point out developments at frontier that field.

Язык: Английский

Процитировано

0

Regulatory practices on the genotoxicity testing of nanomaterials and outlook for the future DOI
C Andreoli, Mária Dušinská, Cecilia Bossa

и другие.

Regulatory Toxicology and Pharmacology, Год журнала: 2025, Номер unknown, С. 105881 - 105881

Опубликована: Июнь 1, 2025

Язык: Английский

Процитировано

0

Overview of Computational Toxicology Methods Applied in Drug and Green Chemical Discovery DOI Creative Commons
José I. Bueso-Bordils, G.M. Antón-Fos,

Rafael Martín-Algarra

и другие.

Journal of Xenobiotics, Год журнала: 2024, Номер 14(4), С. 1901 - 1918

Опубликована: Дек. 4, 2024

In the field of computational chemistry, computer models are quickly and cheaply constructed to predict toxicology hazards results, with no need for test material or animals as these predictions often based on physicochemical properties chemical structures. Multiple methodologies employed support in silico assessments machine learning (ML) deep (DL). This review introduces development toxicology, focusing ML DL emphasizing their importance toxicology. A fine balance between target potency, selectivity, absorption, distribution, metabolism, excretion, toxicity (ADMET) clinical safety should be achieved discover a potential new drug. It is advantageous perform virtual early possible drug processes, even before molecule synthesized. Currently, there numerous commercially available free web-based programs prediction, which can used construct various predictive models. The key features QSAR method also outlined, selection appropriate descriptors prerequisite robust predictions. addition, examples open-source tools applied prediction included, well application different methods design environmental

Язык: Английский

Процитировано

0