QSARINS-Chem standalone version: A new platform-independent software to profile chemicals for physico-chemical properties, fate, and toxicity

被引：14
作者：
Chirico, Nicola [1 ]
Sangion, Alessandro [1 ,2 ]
Gramatica, Paola [1 ]
Bertato, Linda [1 ]
Casartelli, Ilaria [1 ]
Papa, Ester [1 ]
机构：
[1] Univ Insubria, Dept Theoret & Appl Sci, Via JH Dunant 3, I-21100 Varese, Italy
[2] Univ Toronto Scarborough, Dept Phys & Environm Sci, Toronto, ON, Canada
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 2021年 / 42卷 / 20期
关键词：
alternatives to animal testing; in silico predictions; QSAR; QSARINS; virtual screening; METABOLIC BIOTRANSFORMATION RATES; ORGANIC-CHEMICALS; AQUATIC TOXICITY; PBT ASSESSMENT; QSPR MODELS; PREDICTION; FISH; PRIORITIZATION; CONSENSUS; BIOACCUMULATION;
D O I：
10.1002/jcc.26551
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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 (TM) 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.
引用
收藏
页码：1452 / 1460
页数：9
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