The basis for the prediction of toxicity in Toolbox is that the properties of a chemical are implicit in its molecular structure. In this respect for valid read-across or trend analysis predictions structures with experimental data are required. There are cases in Toolbox where not completed ID information is available for substances (CAS, Name, SMILES). If data is available for substance without valid CAS number, but with structure (SMILES), this substance can be used for predictive purposes.
For instance chemical: CC1C(=O)NC(c2ccccc2OC)S1 available in Acute oral toxicity DB has not valid CAS number. It is written “*8-85-7”, which is interpreted as “Invalid” by the system.
If you double click over the CAS number for instance you will see the chemical Information for it (Fig.1):
Fig.1. Chemical ID for chemical: CC1C(=O)NC(c2ccccc2OC)S1
In this case the system indicates that the chemical comes from Acute Oral Toxicity database and it is with Low quality. So the user is free to use or not the chemical for their own purposes.
In summary:
· Chemicals are imported in TB and could be used as they are provided by the donators. We are not able to correct them;
· The user is able to use or not the chemicals with experimental data, but without valid CAS number for predictive purposes;
· We do not recommend ignoring the chemicals with absence of Chemical ID information (CAS, Name, SMILES), but to be careful with them.