and because the chemical descriptors to be used in the LSER for the OH-PCBs and PCB sulfates are not available, I'm also using their calculator. For these chemicals, I need to write the structure as SMILES.
I was wondering if someone can help me here, first letting me know if this approach is adequate and second if they are other models available for these types of chemicals.
Hi all,
I'm looking for a partitioning model to predict the partitioning between the medium and cells in culture for a suite of PCBs (polychlorinated biphenyls) and their metabolites, such as OH-PCBs and PCB sulfates. I'm using the biopartitioning calculator from the UFZ-LSER database https://www.ufz.de/index.php?en=31698&contentonly=1&m=0&lserd_data[mvc]=Public/start#searchresult
and because the chemical descriptors to be used in the LSER for the OH-PCBs and PCB sulfates are not available, I'm also using their calculator. For these chemicals, I need to write the structure as SMILES.
I was wondering if someone can help me here, first letting me know if this approach is adequate and second if they are other models available for these types of chemicals.
Thanks, Andres