Use of Quantitative Structure-activity Relationship to Model the Photoinduced Toxicity of Anthracene and Oxygenated Anthracenes
Bibliographic record
Abstract
Polycyclic aromatic hydrocarbons (PAHs) are known to exhibit photoinduced toxicity to organisms, especially in the presence of ultraviolet irradiation. Oxidation is the most common photochemical reaction of anthracene (ANT) and ANT derivatives. Quinones, hydroxy-quinones, diols, and aldehydes are the resultant products. Different ANT photoproducts have different impact on biological organisms. The structure of these molecules contains information concerning their toxicity. From two main bioenergetic pathways in aerobic organisms (respiration and photosynthesis), we have previously reported the inhibition of photosynthesis by ANT derivatives. We showed that inhibition of photosynthesis is a reliable assay of xenobiotic stress. To study the correlation between chemical structures and toxicity, precise structure of anthracene (ANT), anthraquinone (ATQ) and eleven hydroxyanthraquinones (hATQs) were constructed. A numerical comparison of molecular shape codes was used for shape comparison and similarity analysis. The data sets for growth inhibition showed good correlations to the shape similarity. Both the one ring and whole molecule similarities of ANT, ATQ and hATQs showed a good correlation with the empirical whole organism toxicity data. The IC50 values for FV/FM and FQ/FM were plotted against hyperbolic dependencies of one-ring and whole molecule similarity to determine their predictive capacity. The two data sets for FQ/FM and FV/FM have reasonable regression coefficients, and both were found to be excellent bioindicators of effects. In this study correlation between the shape of chemicals and the biological activity provides necessary information related to toxicity of hazard chemicals based on chemical and biological properties of their reactions.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".