A revised model of fungicide translaminar activity
| Autor: | L. Boyd Rowland, Nick X. Wang, Carla J.R. Klittich, Yu Zhang |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
0106 biological sciences
0301 basic medicine Quantitative structure–activity relationship Chemistry Health Toxicology and Mutagenesis Quantitative Structure-Activity Relationship General Medicine 01 natural sciences Fungicides Industrial Polar surface area Fungicide 010602 entomology 03 medical and health sciences 030104 developmental biology Ascomycota Molecular size Lipophilicity Cucumis sativus Biological system Agronomy and Crop Science Plant Diseases |
| Zdroj: | Pesticide Biochemistry and Physiology. 167:104597 |
| ISSN: | 0048-3575 |
| Popis: | Translaminar redistribution is valuable for fungicide activity but difficult to measure and predict. The translaminar activity of 38 fungicides active against cucumber powdery mildew was measured experimentally and used to develop a QSAR (Quantitative structure–activity relationship) model of translaminar movement from calculated parameters. Over 300 physiochemical parameters generated from energy-minimized 3D structures were considered and one-parameter, two-parameter, and five-parameter models were developed. The one-parameter lipophilicity model explained 39% of variability in translaminar activity in the full dataset but none of the variability in the small succinate dehydrogenase inhibitor (SDHI) set. Adding a polar surface area parameter to the lipophilicity parameter improved predictability to 52% and explained over 70% of the variability in the SDHI class. The expanded model with five physiochemical parameters explained more than 80% of the variability in overall translaminar redistribution. The three additional parameters were correlated with molecular size and reactivity. The models were validated with a Leave-One-Out method that showed excellent robustness (r2 adj = 0.83, q2 = 0.79, p |
| Databáze: | OpenAIRE |
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