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README.md

BMF_QSAR

In silico Biomagnification Factor prediction project

Welcome!

This repository contains material for the prediction of the Biomagnification Factor (BMF) of organic chemicals in fish by Quantitative Structure-Activity Relationship (QSAR) methods.

Reference paper: Grisoni, F., Consonni, V., Vighi, M. (2018): "Acceptable-by-design QSARs to predict the dietary biomagnification of organic chemicals in fish", Integrated Environmental Assessment and Management" (IEAM), just accepted.

Information

From this webpage, you can have access to two types of material:

  • logBMF dataset: containing experimental BMF values, SMILES strings, computed molecular descriptors, predicted/calculated values for 214 organic chemicals, available here.
  • BMF_pred software: to apply the models described in the original paper. Software freely available for non-commercial use at Alvascience download link.

For more details on the dataset see Grisoni et al., 2018, Chemosphere.

How to cite

The dataset is provided for free and can be used if proper reference is given to the authors. Please, cite as:

  • F. Grisoni, V.Consonni, M.Vighi (2018a). Detecting the bioaccumulation patterns of chemicals through data-driven approaches, Chemosphere, 208, 273-284.
  • F. Grisoni, V.Consonni, M.Vighi (2018b). Acceptable-by-design QSARs to predict the dietary biomagnification of organic chemicals in fish, Integrated Environmental Assessment and Management, just accepted. For further information on licensing, see below.

The BMFpred software is provided for free for non-commercial usage by Alvascience srl. Please, cite it as:

  • F. Grisoni, V.Consonni, M.Vighi (2018). Acceptable-by-design QSARs to predict the dietary biomagnification of organic chemicals in fish, Integrated Environmental Assessment and Management, just accepted.
  • Alvascience Srl, BMFpred (BioMagnification Factor Prediction software), 2018, http://www.alvascience.com

Authors

Contributors to the project:

  • Dr. Viviana Consonni, University of Milano-Bicocca, Milano, Italy
  • Prof. Marco Vighi, IMDEA Water, Madrid, Spain

BMFpred software author:

  • Dr. Andrea Mauri (Alvascience srl): implementation of the BMFpred software.

Dataset License

Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

Support or Contact

Having trouble with the repository? Contact us and and we’ll help you sort it out.

  • Francesca Grisoni (francesca.grisoni@unimib.it), University of Milano-Bicocca, Dept. of Earth and Environmental Sciences, Milano, Italy
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