Performance of (Q)SAR Models for Predicting Ames Mutagenicity of Aryl Azo and Benzidine Based Compounds
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
Regulatory agencies worldwide are committed to the objectives of the Strategic Approach to International Chemicals Management to ensure that by 2020 chemicals are used and produced in ways that lead to the minimization of significant adverse effects on human health and the environment. Under the Government of Canada's Chemicals Management Plan, the commitment to address a large number of substances, many with limited data, has highlighted the importance of pursuing alternative hazard assessment methodologies that are able to accommodate chemicals with varying toxicological information. One such method is (Quantitative) Structure Activity Relationships ((Q)SAR) models. The current investigation into the predictivity of 20 (Q)SAR tools designed to model bacterial reverse mutation in Salmonella typhimurium is one of the first of this magnitude to be carried out using an external validation set comprised mainly of industrial chemicals which represent a diverse group of aromatic and benzidine-based azo dyes and pigments. Overall, this study highlights the value in challenging the predictivity of existing models using a small but representative subset of data-rich chemicals. Furthermore, external validation revealed that only a handful of models satisfactorily predicted for the test chemical space. The exercise also provides insight into using the Organisation for Economic Co-operation and Development (Q)SAR Toolbox as a read across tool.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.004 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it