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QSARINS ‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity
Author(s) -
Chirico Nicola,
Sangion Alessandro,
Gramatica Paola,
Bertato Linda,
Casartelli Ilaria,
Papa Ester
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26551
Subject(s) - computer science , software , suite , profiling (computer programming) , software tool , in silico , aquatic toxicology , software engineering , chemistry , operating system , toxicity , archaeology , organic chemistry , gene , biochemistry , history
The new software QSARINS‐Chem standalone version is a multiplatform tool, freely downloadable, for the in silico profiling of multiple properties and activities of organic chemicals. This software, which is based on the concept of the QSARINS‐chem module embedded in the QSARINS software, has been fully redesigned and redeveloped in the Java™ language. In addition to a selection of models included in the old module, the new software predicts biotransformation rates and aquatic toxicities of pharmaceuticals and personal care products in multiple organisms, and offers a suite of tools for the analysis of predictions. Furthermore, a comprehensive and transparent database of molecular structures is provided. The new QSARINS‐Chem standalone version is an informative and solid tool, which is useful to support the assessment of the potential hazard and risks related to organic chemicals and is dedicated to users which are interested in the application of QSARs to generate reliable predictions.