Increasing demand for water in domestic, agricultural, and industrial sectors has led to an increase in the discharge of various wastes into receiving water bodies. The contamination of natural water bodies poses a threat to the overall health of both the ecosystem and the human community. Groundwater, which is considered safe for drinking, has also been polluted due to human activities. Yamuna River is the largest tributary of river Ganges and has been acclaimed as a heavenly waterway in the past. However, it has been observed in its filthiest state over the recent years due to heavy discharge of contaminants from the nearby areas. Assessment and modeling of water quality using GIS and machine learning techniques can be an effective solution for tackling groundwater as well as surface water contamination. An approach has been made to quantify the physicochemical parameters in reference to the water quality standards. GIS mapping and ML models are aimed at integrating the assessment and the prediction of the potential hazards.