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Organic Chemicals

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Predicting maturity and identifying key factors in organic waste composting using machine learning models.

Bioresource technology
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...

Multi-Endpoint Acute Toxicity Assessment of Organic Compounds Using Large-Scale Machine Learning Modeling.

Environmental science & technology
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
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...

Understanding the phytotoxic effects of organic contaminants on rice through predictive modeling with molecular descriptors: A data-driven analysis.

Journal of hazardous materials
The widespread introduction of organic compounds into environments poses significant risks to ecosystems. Assessing the adverse effects of organic contaminants on crops is crucial for ensuring food safety. However, laboratory research is often time-c...

Meta-Analysis and Machine Learning Models for Anaerobic Biodegradation Rates of Organic Contaminants in Sediments and Sludge.

Environmental science & technology
Anaerobic biodegradation rates (half-lives) of organic chemicals are pivotal for environmental risk assessment and remediation. Traditional experimental evaluation, constrained by prolonged, oxygen-free conditions, struggles to keep pace with emergin...

Thermodynamics and explainable machine learning assist in interpreting biodegradability of dissolved organic matter in sludge anaerobic digestion with thermal hydrolysis.

Bioresource technology
Dissolved organic matter (DOM) is essential in biological treatment, yet its specific roles remain incompletely understood. This study introduces a machine learning (ML) framework to interpret DOM biodegradability in the anaerobic digestion (AD) of s...

Machine learning-based q-RASAR predictions of the bioconcentration factor of organic molecules estimated following the organisation for economic co-operation and development guideline 305.

Journal of hazardous materials
In this study, we utilized an innovative quantitative read-across (RA) structure-activity relationship (q-RASAR) approach to predict the bioconcentration factor (BCF) values of a diverse range of organic compounds, based on a dataset of 575 compounds...

Construction of interpretable ensemble learning models for predicting bioaccumulation parameters of organic chemicals in fish.

Journal of hazardous materials
Accurate prediction of bioaccumulation parameters is essential for assessing exposure, hazards, and risks of chemicals. However, the majority of prediction models on bioaccumulation parameters are individual models based on a single algorithm and lac...

Insights into the characteristics and toxicity of microalgal biochar-derived dissolved organic matter by spectroscopy and machine learning.

The Science of the total environment
Microalgal biochar has potential applications in various fields; however, there is limited research on the properties and risks of microalgal biochar-derived dissolved organic matter (MBDOM). This study examined how different pyrolysis temperatures (...

Chemoinformatics for corrosion science: Data-driven modeling of corrosion inhibition by organic molecules.

Molecular informatics
This paper reviews the application of machine learning to the inhibition of corrosion by organic molecules. The methodologies considered include quantitative structure-property relationships (QSPR) and related data-driven approaches. The characterist...