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)