ArticleFood and chemical toxicology : an international journal published for the British Industrial Biological Research Association2018
Chemical toxicity prediction for major classes of industrial chemicals: Is it possible to develop universal models covering cosmetics, drugs, and pesticides?
Article in Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
27 citing papers in PubMed, 71 citations in OpenAlex.
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- Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds.Journal of medicinal chemistry · 2023Article
- Evaluation of the Toxicity Potential of the Metabolites of Di-Isononyl Phthalate and of Their Interactions with Members of Family 1 of Sulfotransferases-A Computational Study.Molecules (Basel, Switzerland) · 2023Article
- Predictions of the Biological Effects of Several Acyclic Monoterpenes as Chemical Constituents of Essential Oils Extracted from Plants.Molecules (Basel, Switzerland) · 2023Article
- In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD.International journal of molecular sciences · 2023Article
- In silico Study of Antiviral Activity of Polyphenol Compounds fromAdvances and applications in bioinformatics and chemistry : AABC · 2023Article
- XML-CIMT: Explainable Machine Learning (XML) Model for Predicting Chemical-Induced Mitochondrial Toxicity.International journal of molecular sciences · 2022Article
- Assessment of the Effects of Triticonazole on Soil and Human Health.Molecules (Basel, Switzerland) · 2022Article
- PreS/MD: Predictor of Sensitization Hazard for Chemical Substances Released From Medical Devices.Toxicological sciences : an official journal of the Society of Toxicology · 2022Article
- Assessment of the Effects of Chitosan, Chitooligosaccharides and Their Derivatives onMolecules (Basel, Switzerland) · 2022Article
- A Cheminformatics Study Regarding the Human Health Risks Assessment of the Stereoisomers of Difenoconazole.Molecules (Basel, Switzerland) · 2022Article
- STopTox: AnEnvironmental health perspectives · 2022Article
- Analysis of Mercury in Skin Lightening Cream by Microwave Plasma Atomic Emission Spectroscopy (MP-AES).Molecules (Basel, Switzerland) · 2021Article
- Assessing the calibration in toxicological in vitro models with conformal prediction.Journal of cheminformatics · 2021Article
- A Review on Prediction Models for Pesticide Use, Transmission, and Its Impacts.Reviews of environmental contamination and toxicology · 2021Review
- QSAR without borders.Chemical Society reviews · 2020Review
- Solubility and ADMET profiles of short oligomers of lactic acid.ADMET & DMPK · 2020Article
- Article
Corrections and comments
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Authors and funding
6 authors at 4 institutions in 3 countries.
Funding
Abstract
Computational models have earned broad acceptance for assessing chemical toxicity during early stages of drug discovery or environmental safety assessment. The majority of publicly available QSAR toxicity models have been developed for datasets including mostly drugs or drug-like compounds. We have evaluated and compared chemical spaces occupied by cosmetics, drugs, and pesticides, and explored whether current computational models of toxicity endpoints can be universally applied to all these chemicals. Our analysis of the chemical space overlap and applicability domain (AD) of models built previously for twenty different toxicity endpoints showed that most of these models afforded high coverage (>90%) for all three classes of compounds analyzed herein. Only T. pyriformis models demonstrated lower coverage for drugs and pesticides (38% and 54%, respectively). These results show that, for the most part, historical QSAR models built with data available for different toxicity endpoints can be used for toxicity assessment of novel chemicals irrespective of the intended commercial use; however, the AD restriction is necessary to assure the expected prediction accuracy. Local models may need to be developed to capture chemicals that appear as outliers with respect to global models.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.