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Hazardous Substances

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A mode-of-action ontology model for safety evaluation of chemicals: Outcome of a series of workshops on repeated dose toxicity.

Toxicology in vitro : an international journal published in association with BIBRA
Repeated dose toxicity evaluation aims at assessing the occurrence of adverse effects following chronic or repeated exposure to chemicals. Non-animal approaches have gained importance in the last decades because of ethical considerations as well as d...

Transfer learning for predicting human skin sensitizers.

Archives of toxicology
Computational prioritization of chemicals for potential skin sensitization risks plays essential roles in the risk assessment of environmental chemicals and drug development. Given the huge number of chemicals for testing, computational methods enabl...

Ontology-based semantic mapping of chemical toxicities.

Toxicology
This study was undertaken to evaluate the use of ontology-based semantic mapping (OS-Mapping) in chemical toxicity assessment. Nineteen chemical-species phenotypic profiles (CSPPs) were constructed by ontologically annotating the toxicity responses r...

Machine Learning of Toxicological Big Data Enables Read-Across Structure Activity Relationships (RASAR) Outperforming Animal Test Reproducibility.

Toxicological sciences : an official journal of the Society of Toxicology
Earlier we created a chemical hazard database via natural language processing of dossiers submitted to the European Chemical Agency with approximately 10 000 chemicals. We identified repeat OECD guideline tests to establish reproducibility of acute o...

Comparison of Machine Learning Models for Hazardous Gas Dispersion Prediction in Field Cases.

International journal of environmental research and public health
Dispersion prediction plays a significant role in the management and emergency response to hazardous gas emissions and accidental leaks. Compared with conventional atmospheric dispersion models, machine leaning (ML) models have both high accuracy and...

Road screening and distribution route multi-objective robust optimization for hazardous materials based on neural network and genetic algorithm.

PloS one
Route optimization of hazardous materials transportation is one of the basic steps in ensuring the safety of hazardous materials transportation. The optimization scheme may be a security risk if road screening is not completed before the distribution...

Prediction of skin sensitization potency using machine learning approaches.

Journal of applied toxicology : JAT
The replacement of animal use in testing for regulatory classification of skin sensitizers is a priority for US federal agencies that use data from such testing. Machine learning models that classify substances as sensitizers or non-sensitizers witho...

Modeling the binding affinity of structurally diverse industrial chemicals to carbon using the artificial intelligence approaches.

Environmental science and pollution research international
Binding affinity of chemical to carbon is an important characteristic as it finds vast industrial applications. Experimental determination of the adsorption capacity of diverse chemicals onto carbon is both time and resource intensive, and developmen...

Part 1. Statistical Learning Methods for the Effects of Multiple Air Pollution Constituents.

Research report (Health Effects Institute)
INTRODUCTION: The United States Environmental Protection Agency (U.S. EPA*) currently regulates individual air pollutants on a pollutant-by-pollutant basis, adjusted for other pollutants and potential confounders. However, the National Academies of S...