OH-initiated AOPs degradation mechanism of ibuprofen in aqueous environments
Bibliographic record
Abstract
As a common pharmaceutical and personal care product, ibuprofen (IBP) is regarded as an important pollutant in aqueous environments. In this paper, the OH-initiated advanced oxidation processes (AOPs) degradation mechanism and its subsequent reaction mechanism with IBP were studied at the M06-2x/6-311++G(2d, p)//M06-2x/6-31+G(d,p) level. The frontier electron density and bond dissociation energy were analyzed. In addition, profiles of the potential energy surface were constructed, and all the possible pathways were discussed. H-atom abstraction is the most important mechanism. The dominant products were IBAP, 2-[4-(1-hydroxyisobutyl)phenyl]propionic acid, and 1-(4-isobutylphenyl)-1-ethanol, which is in good agreement with the experimental results.
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How this classification was reachedexpand
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 | 0.000 | 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 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 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 teacher head, 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".