[HTML][HTML] Physiological variables in machine learning QSARs allow for both cross-chemical and cross-species predictions

JP Zubrod, N Galic, M Vaugeois, DA Dreier - … and Environmental Safety, 2023 - Elsevier
A major challenge in ecological risk assessment is estimating chemical-induced effects
across taxa without species-specific testing. Where ecotoxicological data may be more …

In silico enhancement of azo dye adsorption affinity for cellulose fibre through mechanistic interpretation under guidance of QSPR models using Monte Carlo method …

P Kumar, A Kumar - SAR and QSAR in Environmental Research, 2020 - Taylor & Francis
Azo dyes are a group of chemical moieties joined by azo (-N= N-) group with potential
usefulness in different industrial applications. But these dyes are not devoid of hazardous …

Chemometric modeling of the lowest observed effect level (LOEL) and no observed effect level (NOEL) for rat toxicity

A Kumar, PK Ojha, K Roy - Environmental Science: Advances, 2024 - pubs.rsc.org
Humans and other living species of the ecosystem are constantly exposed to a wide range
of chemicals of natural as well as synthetic origin. A multitude of compounds exert profound …

[HTML][HTML] Bio-QSARs 2.0: Unlocking a new level of predictive power for machine learning-based ecotoxicity predictions by exploiting chemical and biological …

JP Zubrod, N Galic, M Vaugeois, DA Dreier - Environment International, 2024 - Elsevier
Practical, legal, and ethical reasons necessitate the development of methods to replace
animal experiments. Computational techniques to acquire information that traditionally relied …

[HTML][HTML] Graph neural networks-enhanced relation prediction for ecotoxicology (GRAPE)

G Anand, P Koniusz, A Kumar, LA Golding… - Journal of Hazardous …, 2024 - Elsevier
Exposure to toxic chemicals threatens species and ecosystems. This study introduces a
novel approach using Graph Neural Networks (GNNs) to integrate aquatic toxicity data …

Advances of the QSAR approach as an alternative strategy in the environmental risk assessment

LM Saavedra, JCG Martinez, PR Duchowicz - QSAR in safety evaluation …, 2023 - Elsevier
Overall, the complexity, diversity, and a vast number of chemical entities within the
environment have been strongly associated with negative effects on human health and other …

Chemometric modeling of toxicity of chemicals to tadpoles

K Khan, K Roy - Chemometrics and Cheminformatics in Aquatic …, 2021 - Wiley Online Library
This chapter highlights the importance of modeling of tadpole toxicity in identification of
potent environmental contaminants using in silico techniques, mainly quantitative structure …

Chemometric Modeling of Toxicity of Chemicals to Marine Bacteria

K Khan, K Roy - Chemometrics and Cheminformatics in Aquatic …, 2021 - Wiley Online Library
The current chapter highlights the important biological functions carried out by marine
bacteria. In this context, many symbiotic associations of bacteria with other marine …

Estudo in silico de diterpenos abietanos contra o fotoenvelhecimento

JP Moura - 2023 - repositorio.ufpb.br
Fotoenvelhecimento é o envelhecimento prematuro da pele ocasionado pela exposição
crônica à radiação ultravioleta. Atualmente a intervenção utilizada para a prevenção do …