Agrochemical Research

The development of chemicals for crop protection requires sophisticated methods and tools. Agrochemicals need to deliver high performance, specifically targeting pest species while keeping application rates of the agrochemical to a minimum. New compounds must also be safe for humans as well as other plant and animal species, with minimal environmental impact. Lastly, they need to have low production costs associated with them.

ACD/Labs software provides cutting-edge tools for optimizing agrochemicals and designing more efficient libraries, as well as providing analytical data management systems that speed up discovery and reduce time to market.

Choose Better Agrochemical-like Compounds for Libraries

Reduce the cost of screening by eliminating non-agrochemical-like molecules from the reaction pool according to their predicted properties. Since the shotgun approach to library design has produced disappointing results, the industry is shifting towards pre-filtering library candidates to actively avoid wasting resources on compounds with highly undesirable properties. For example, compounds with extremely poor predicted solubility (S), lipophilicity (logP, logD), and other properties can reliably be predicted in seconds using ACD/Labs industry-standard predictors.

To learn about molecular physical properties predictions, click here.

Relevant Software: ACD/PhysChem Suite

Achieve Better Biological Activity by Modifying Physicochemical Properties

Promising leads obtained through library screenings often cannot be used as is, prompting further investigation for derivatives and analogs with better properties. Synthetic improvements of absorption and distribution properties are generally guided by trial and error as well as by the judicious application of rules of thumb and experience. Use a knowledgebase of biologically suitable substituents and prediction algorithms to guide your synthetic improvements. Systematically modify lead structures to meet specific solubility (S), ionization state (pK_a), and lipophilicity (logP and logD) targets with minimum disturbance of the key active site by using ACD/Labs physicochemical design tools.

To learn more, contact us at PhysChemDesign@acdlabs.com.

Anticipate and Minimize Environmental Impact

Industry and government together share the goal of producing only the safest agrochemicals based on scientific evidence.

Physicochemical Transport Mechanisms:

The events responsible for the transport of a chemical substance to different ecosystems, like volatilization, adsorption, leaching, and runoff are often directly correlated to the physicochemical properties. Predict the rate of the agrochemicals' evaporation at different temperatures (V_p), water solubility (S), and ionic states (pK_a) at different pH, or the likelihood of bioaccumulation (logD, logP, BCF).

To learn more about physicochemical predictions, click here.

Experiments for Understanding Transformation Processes:

Degradants, residues, and metabolic species resulting from transformation process are monitored through various experiments. Save time finding and identifying metabolites and degradants by using state-of-the-art software algorithms.

To learn more about easily finding residues and degradants, click here.

To learn more about identifying metabolites, click here.

To find how ACD/Labs helps with environmental chemistry, click here.

Use Analytical Data Management to Accelerate Internal R&D

Efficiently generate knowledge, increase laboratory throughput, and disseminate information in R&D applications with an analytical database system that forms intelligent links between structure, analytical, and property data. To learn more, click here.

Easy Structure Verification and Elucidation of Unknowns

Confirm your sample's composition faster and with greater confidence. Whether you are a novice or an expert at spectral confirmation, the latest advances in structure verification and spectral matching software can help you. To learn more, click here.

Elucidate natural agrochemically-active ingredients that might already exist in nature. To learn about the leading expert-level software for computer-assisted structure elucidation (CASE) of unknowns, click here.