【用途】 The PBT Profiler was developed as a voluntary screening tool to identify Pollution Prevention opportunities for chemicals without experimental data.
The PBT profiler uses a well-defined set of procedures to predict the persistence, bioaccumulation, and toxicity of chemical compounds when experimental data are not available. The only user-required inputs for the PBT profiler are a unique identifier (e.g., a CAS Registry Number, product ID, or acronym) and a chemical structure. Chemical structures are entered into the PBT profiler using a SMILES notation [Weininger, D. SMILES, A Chemical and Information System. 1. Introduction to Methodology and Encoding Rules. Journal of Chemical Information and Computer Sciences 28: 31-6 (1988)]. An automatic look-up function based on the CAS Registry number simplifies this process by automatically retrieving a chemical’s SMILES notation using a pre-existing database containing over 100,000 records. The chemical structure is then passed to nine separate physical/chemical property estimation modules, and the results are converted electronically to a persistence, bioaccumulation, and toxicity value
Summary by 李晓霞 on 2002-11-08
Last updated by 李晓霞 on 2005-06-03