期刊
REGULATORY TOXICOLOGY AND PHARMACOLOGY
卷 120, 期 -, 页码 -出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.yrtph.2020.104843
关键词
Acute oral Toxicity (Q)SAR; In silico 3Rs Expert review; Expert rule-based Statistical-based model; Classification and labelling; CLP/GHS GHS
资金
- National Institute of Environmental Health Sciences of the National Institutes of Health [R44ES026909]
- NIH [T32 ES026568]
This study evaluated the accuracy and applicability of AOT in silico models provided by Leadscope software, demonstrating their reliability across different industrial sectors. Additionally, the importance of expert review and guidance on using these models to meet testing requirements, GHS classification/labelling, and transportation needs was emphasized.
This study assesses whether currently available acute oral toxicity (AOT) in silico models, provided by the widely employed Leadscope software, are fit-for-purpose for categorization and labelling of chemicals. As part of this study, a large data set of proprietary and marketed compounds from multiple companies (pharmaceutical, plant protection products, and other chemical industries) was assembled to assess the models' performance. The absolute percentage of correct or more conservative predictions, based on a comparison of experimental and predicted GHS categories, was approximately 95%, after excluding a small percentage of inconclusive (indeterminate or out of domain) predictions. Since the frequency distribution across the experimental categories is skewed towards low toxicity chemicals, a balanced assessment was also performed. Across all compounds which could be assigned to a well-defined experimental category, the average percentage of correct or more conservative predictions was around 80%. These results indicate the potential for reliable and broad application of these models across different industrial sectors. This manuscript describes the evaluation of these models, highlights the importance of an expert review, and provides guidance on the use of AOT models to fulfill testing requirements, GHS classification/labelling, and transportation needs.
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