Determining the aquatic toxicity of organic compounds is still a crucial requirement for environmental management and regulatory compliance. QSAR models are a suitable alternative for use in predictive toxicology since they can assist address the problem of high prices and time spent on experimental assays, which will ultimately lead to a reduction in the cost of resources. This work’s primary objective is to assess and forecast acute aquatic toxicity using QSAR modeling methodologies. This gives decision-makers in chemical management and risk assessment a starting point. The accuracy of forecasting is astounding thanks to a thorough data fusion and model optimization, and it can be a useful tool for determining the levels of toxicity on the abundance of organic compounds. Because computational methods are based on the fundamental principles governing the intermolecular interactions of chemical structures with aquatic species, they not only expedite the assessment process but also enhance our understanding of the fundamentals of structure–toxicity relationships.