This research developed a mathematical model and optimization of materials for the development of metakaolin self-compacting concrete. This is in a bid to reduce the overall material quantity and cost towards sustainable infrastructural construction. To achieve the aim of this research, Response Surface Analysis (RSM) was used. Kaolinitic clay was De-hydroxylated at 750°C to form metakaolin. This was used as a partial replacement for cement at 0%, 5%, 10%, 15%, 20% and 25% weight of Portland limestone cement. Both strength and rheology properties of the developed metakaolin self-compacting concrete were assessed. To this end, slump flow, L-Box test and V-funnel test were carried out alongside the compressive strength using relevant standard. The result of the research revealed that at 15% addition of metakaolin the slump flow, passing ability and filling ability was unsatisfactory according to EFNARC standard. From the numerical optimization of the compressive strength, the maximum predicted compressive strength of 44.35 N/mm2 was obtained. At a low value of metakaolin addition (5–15%), the compressive strength increased as the age of the concrete increased from 3–150 days. The age with the optimum mechanical strength formation was 110 days with metakaolin addition of 52.73 kg. The result of this research provide a database for Engineers, Researchers and Construction workers on the optimum metakaolin required to achieve satisfactory mechanical strength in metakaolin self-compacting concrete.