Determination of lipophilicity of some new 1,2,4-triazole derivatives by RP-HPLC and RP-TLC and calculated methods
Bibliographic record
Abstract
Experimental and computational approaches were used to estimate the lipophilicity of novel 1,2,4-triazole derivatives.These derivatives have been subjected to this research, because they exhibit antimicrobial activity.The chromatographic analysis of RP-HPLC and RP-TLC was carried out using methanol-water or acetonitrile-water as mobile phase.The linear relationships between 𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙 (or 𝑅𝑅 𝑀𝑀 ) values and the concentration of organic modifier were obtained.The lipophilicity was expressed as chromatographically derived descriptors: 𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙 𝑊𝑊 , 𝑆𝑆, ϕ0 and scores 𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙 and 𝑅𝑅 𝑀𝑀 corresponding to the first principal component.The experimental lipophilicity data have been compared with the computer calculated lipophilicity parameters (𝑚𝑚𝑚𝑚𝑙𝑙𝑙𝑙𝑙𝑙𝑚𝑚, 𝑐𝑐𝑙𝑙𝑙𝑙𝑙𝑙𝑚𝑚, 𝐴𝐴𝐴𝐴𝐴𝐴𝐴𝐴𝑚𝑚𝐴𝐴, 𝐴𝐴𝐴𝐴𝑙𝑙𝑙𝑙𝑙𝑙𝑚𝑚, 𝐴𝐴𝑙𝑙𝑙𝑙𝑙𝑙𝑚𝑚, 𝑀𝑀𝐴𝐴𝐴𝐴𝐴𝐴𝑚𝑚, 𝐾𝐾𝐴𝐴𝐾𝐾𝐾𝐾𝐾𝐾𝐾𝐾, 𝑋𝑋𝐴𝐴𝐴𝐴𝐴𝐴𝑚𝑚2, 𝑋𝑋𝐴𝐴𝐴𝐴𝐴𝐴𝑚𝑚3, 𝑙𝑙𝑙𝑙𝑙𝑙𝑚𝑚 𝐶𝐶ℎ𝑆𝑆 ) of the same molecules.The matrices were created with 𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙 𝑊𝑊 or 𝑅𝑅 𝑀𝑀 0 and logP and they have been the subject of PCA analysis.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.000 |
| 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 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".