AIMC Topic: Organic Chemicals
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Multi-Endpoint Acute Toxicity Assessment of Organic Compounds Using Large-Scale Machine Learning Modeling.
Environmental science & technology
May 26, 2024
In recent years, alternative animal testing methods such as computational and machine learning approaches have become increasingly crucial for toxicity testing. However, the complexity and scarcity of available biomedical data challenge the developme...
Predicting drug solubility in organic solvents mixtures: A machine-learning approach supported by high-throughput experimentation.
International journal of pharmaceutics
May 18, 2024
A novel approach based on supervised machine-learning is proposed to predict the solubility of drugs and drug-like molecules in mixtures of organic solvents. Similar to quantitative structure-property relationship (QSPR) models, different solvent typ...
Predicting maturity and identifying key factors in organic waste composting using machine learning models.
Bioresource technology
Apr 6, 2024
The measurement of germination index (GI) in composting is a time-consuming and laborious process. This study employed four machine learning (ML) models, namely Random Forest (RF), Artificial Neural Network (ANN), Support Vector Regression (SVR), and...
Machine learning modeling of fluorescence spectral data for prediction of trace organic contaminant removal during UV/HO treatment of wastewater.
Water research
Mar 18, 2024
Dynamic feedback of the removal performance of trace organic contaminants (TrOCs) is essential towards economical advanced oxidation processes (AOPs), whereas the corresponding quick-response feedback methods have long been desired. Herein, machine l...
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials.
Journal of chemical information and modeling
Feb 6, 2024
Structurally and conformationally diverse databases are needed to train accurate neural networks or kernel-based potentials capable of exploring the complex free energy landscape of flexible functional organic molecules. Curating such databases for s...
The use of simple structural parameters of organic compounds to assess their PUF-air partition coefficients.
Chemosphere
Dec 2, 2023
A novel approach is introduced for the reliable prediction of PUF-air partition coefficients of organic compounds, which can determine the environmental fate of organic compounds during interactions with air, soil, and water. The biggest accessible m...
Toward a comprehensive understanding of alicyclic compounds: Bio-effects perspective and deep learning approach.
The Science of the total environment
Nov 30, 2023
The escalating use of alicyclic compounds in modern industrial production has led to a rapid increase of these substances in the environment, posing significant health hazards. Addressing this challenge necessitates a comprehensive understanding of t...
Improving predictions and understanding of primary and ultimate biodegradation rates with machine learning models.
The Science of the total environment
Aug 29, 2023
This study aimed to develop machine learning based quantitative structure biodegradability relationship (QSBR) models for predicting primary and ultimate biodegradation rates of organic chemicals, which are essential parameters for environmental risk...
A Benchmark Study of Graph Models for Molecular Acute Toxicity Prediction.
International journal of molecular sciences
Jul 26, 2023
With the wide usage of organic compounds, the assessment of their acute toxicity has drawn great attention to reduce animal testing and human labor. The development of graph models provides new opportunities for acute toxicity prediction. In this stu...
Implementing comprehensive machine learning models of multispecies toxicity assessment to improve regulation of organic compounds.
Journal of hazardous materials
Jun 27, 2023
Machine learning has made significant progress in assessing the risk associated with hazardous chemicals. However, most models were constructed by randomly selecting one algorithm and one toxicity endpoint towards single species, which may cause bias...
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