Determination of experimental solute descriptor values for methyl 3-nitrobenzoate by liquid–liquid partitioning and gas chromatography
Bibliographic record
Abstract
In this study, methyl 3-nitrobenzoate, a popular compound used to protect crops and in the textile industry, was studied using liquid–liquid partitioning and gas chromatography and the Abraham solvation parameter descriptor values were determined for potential applications in QSPR. The solver algorithm in Excel was used to determine the descriptor values for methyl 3-nitrobenzoate, resulting in E = 1.0616, S = 1.4170, A = 0.00, L = 6.1354, B = 0.6198, and V = 1.2468 with a standard deviation of 0.076. In the situations when toxicity and exposure assessment data are scarce, the application of QSPR models, such as the Abraham solvation parameter model, can aid in the estimation of the environmental impact of chemicals. With the objective to facilitate physicochemical property estimations of methyl 3-nitrobenzoate widely used in the textile and agricultural industries, this study offers experimental solute descriptor values of the Abrham’s solvation parameter model.
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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) | 0.000 | 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".