Are there guidelines that can be used to design less aquatically toxic molecules without specifically testing toxicity before releasing it into the environment?
What physical and chemical properties correlate to a moleculeβs toxicity?
What methods can we use to test those correlations and determine toxicity?
Analyze the results of an ecotoxicity assay
Calculate the energy level difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) using WebMO and Q-Chem
Compare your results to a model to determine if the molecules are likely to be toxic to aquatic organisms
Use the results of an ecotoxicity assay to corroborate your conclusions
Be able to decide when it is better to computationally calculate values, when it is better to measure them experimentally, and when both methods can work together
Observe why using toxicity guidelines to design potential compounds is much more useful than running ecotoxicity assays for all potential compounds