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. 2021 Jul 30;42(20):1452-1460.
doi: 10.1002/jcc.26551. Epub 2021 May 11.

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

Nicola Chirico  1 , Alessandro Sangion  1   2 , Paola Gramatica  1 , Linda Bertato  1 , Ilaria Casartelli  1 , Ester Papa  1
Affiliations

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

Nicola Chirico et al. J Comput Chem. .

Abstract

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.

Keywords: QSAR; QSARINS; alternatives to animal testing; in silico predictions; virtual screening.

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Figures

FIGURE 1
FIGURE 1
Relative abundance of records for each endpoint type: Aquatic Toxicity (Aquatic Tox.); biochemical activity (Biochem. Act.); Bioconcentration Factor (BCF); Endocrine Disruption (ED); Environmental Persistence (Environ. Persist.); Metabolic Transformation (Metabolic Transf.); Mutagenicity; Physico‐Chemical properties (Phys‐Chem prop.); Terrestrial Toxicity (Terrestrial Tox)
FIGURE 2
FIGURE 2
Vertical blue bars indicate the number of records included in each class of chemicals commented in the text (11 classes listed in Table 1)
FIGURE 3
FIGURE 3
QSARINS‐Chem diagnostic plots. Upper left: Plot of diagonal values from the HAT matrix versus estimated values of the endpoint (“Insubria graph”); upper right: Plot of experimental versus estimated values of the endpoint; lower left: Plot of estimated values of the endpointversus residuals; lower right: Plot of diagonal values from the HAT matrix versus standardized residuals (“Williams plot”). Colors: Red dots = training set; dark blue dots = user set, when the experimental value of the endpoint is provided by the user; light blue dots = user set, when the experimental value of the endpoint is not provided by the user
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