According to the test results of PubChem Bioassays, we use the hit ratio (the ratio of active substances to the total number of screening targets) to indicate the overall toxicity of our perovskite amines. By plotting hit ratio data on Amine Atlas (Figure 6), rapid screening of structure-toxicity relationships can be established. By comparing Figure 6 with Figure 2 and Figure 3, it is found that most of the toxic perovskite amines are in the anilines cluster, while a few pyrroles and pyridines in the heterocyclic aromatics also have a hit ratio > 0.3. Meanwhile, the aliphatic amines are less toxic, and most of the toxic aliphatic amines are cyclic. It should be noted that compared with other amines, phenylalkyl amines have very little toxicity data, so care should also be taken when using these amines.

In addition to providing the information extracted from the Amine Atlas, we also provide statistical analysis on the toxicity data from PubChem Bioassays without the involvement of AI. We recommend that researchers and manufacturers use the 10 safest existing perovskite amines (Table 2) and potential perovskite amines (Table 3) as they have the lowest hit ratio, and, if possible, avoid using amines with high hit ratio (Table 4). It is worth noting that our recommendation of the safer potential perovskites is entirely based on our research from the perspective of toxicity—people should determine the chemical or physical properties of these amines according to their scientific or industrial needs.

Table 2. Ten safest existing perovskite amines ranked by hit ratio (the fraction of actives out of the total number of screened targets)