Structural Characterization and Sustainability Assessment of a Natural Bioactive Compound Using the SAES Framework

The transition toward sustainable pest management requires evaluation frameworks that extend beyond conventional efficacy-based pesticide assessment. This study proposes the Structural–Activity–Economic Sustainability (SAES) framework, a multidimensional composite model designed to evaluate natural bioactive compounds through integrated molecular, biological, and economic performance indicators. Ten representative phytochemical compounds were assessed using standardized molecular descriptors, bioactivity metrics, and economic sustainability parameters. A composite SAES Index was constructed using balanced domain weighting to quantify overall sustainability performance. The results revealed a tiered distribution of sustainability scores ranging from 0.730 to 0.498, demonstrating measurable differentiation among compounds. Pyrethrin (0.730) and Azadirachtin (0.716) formed a high-performance cluster, whereas mid-ranked compounds exhibited relatively compressed values, suggesting competitive equilibrium zones. Lower-ranked compounds showed sharper declines, indicating cross-domain imbalance. Sensitivity and robustness analyses confirmed ranking stability under weight perturbation and scenario variation, supporting the structural consistency of the SAES framework. These findings indicate that sustainability cannot be reduced solely to biological potency or structural magnitude, but instead emerges from multidimensional balance across molecular optimization, functional efficacy, and economic viability. By operationalizing sustainability into a quantifiable composite metric, the SAES model provides a decision-support framework for compound selection, regulatory evaluation, and sustainability-oriented agricultural investment strategies.