Deterministic experimental and modelling approaches to understanding cement and concrete properties have greatly advanced over many years. Presently, the physico-chemical properties of high Portland cement (PC) materials are generally well known, as they also are for an increasing number of low(er) PC materials involving common supplementary cementitious materials like fly ash. However, low(er) PC materials with increasingly diverse chemistry and performance continue to be developed in an effort to reduce CO2 emissions, which is increasing the number of viable cement related materials (CRMs) available for use. In turn, a growing number of physico-chemical processes need to be better understood in order to analyse their performance, making applications of deterministic approaches more challenging. Similarly, it is becoming more challenging to assess their life cycle environmental impacts (hereafter ‘impacts’). Here, we describe a Monte Carlo based algorithm and use it to explore relationships among key chemical and physical properties (e.g., durability with respect to steel corrosion, and binder porosity), and also impacts of CRMs. The algorithm uses realistic assumptions about the behaviour of CRMs and couples thermodynamic modelling, understanding of corrosion chemistry, and a life cycle assessment model. We present results obtained by applying this algorithm to CRMs standardised in BS EN 197-1:2011. These results are discussed with a view to identify parameter spaces for each standardised material that approach optimal performance in terms of key chemical and physical properties, and impacts. Therefore, our results can be used to guide the development, optimisation, and use of higher performance and lower impact CRMs.