Development of a Predictive Model for N-Dealkylation of Amine Contaminants Based on Machine Learning Methods
Bibliographic record
Abstract
Amines are widespread environmental pollutants that may pose health risks. Specifically, the N-dealkylation of amines mediated by cytochrome P450 enzymes (P450) could influence their metabolic transformation safety. However, conventional experimental and computational chemistry methods make it difficult to conduct high-throughput screening of N-dealkylation of emerging amine contaminants. Machine learning has been widely used to identify sources of environmental pollutants and predict their toxicity. However, its application in screening critical biotransformation pathways for organic pollutants has been rarely reported. In this study, we first constructed a large dataset comprising 286 emerging amine pollutants through a thorough search of databases and literature. Then, we applied four machine learning methods-random forest, gradient boosting decision tree, extreme gradient boosting, and multi-layer perceptron-to develop binary classification models for N-dealkylation. These models were based on seven carefully selected molecular descriptors that represent reactivity-fit and structural-fit. Among the predictive models, the extreme gradient boosting shows the highest prediction accuracy of 81.0%. The SlogP_VSA2 descriptor is the primary factor influencing predictions of N-dealkylation metabolism. Then an ensemble model was generated that uses a consensus strategy to integrate three different algorithms, whose performance is generally better than any single algorithm, with an accuracy rate of 86.2%. Therefore, the classification model developed in this work can provide methodological support for the high-throughput screening of N-dealkylation of amine pollutants.
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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 | 0.001 | 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) | 0.000 | 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 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".