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SAR and QSAR in Environmental Research Volume 30, 2019 - Issue 7
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Articles

QSPR models for bioconcentration factor (BCF): are they able to predict data of industrial interest?

F. LunghiniLaboratory of Chemoinformatics, University of Strasbourg, Strasbourg, France;Solvay S.A., France
,
G. MarcouLaboratory of Chemoinformatics, University of Strasbourg, Strasbourg, FranceCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0003-1676-6708
ORCID Icon,
P. AzamSolvay S.A., France
,
R. PatouxSolvay S.A., France
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M.H. EnriciSolvay S.A., France
,
F. BonacheraLaboratory of Chemoinformatics, University of Strasbourg, Strasbourg, France
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D. HorvathLaboratory of Chemoinformatics, University of Strasbourg, Strasbourg, France
&
A. VarnekLaboratory of Chemoinformatics, University of Strasbourg, Strasbourg, FranceCorrespondence[email protected] [email protected]
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Pages 507-524 | Received 09 Apr 2019, Accepted 29 May 2019, Published online: 27 Jun 2019

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L. Bertato, O. Taboureau, N. Chirico & E. Papa. (2022) Classification-based QSARs for predicting dietary biomagnification in fish. SAR and QSAR in Environmental Research 33:4, pages 259-271.
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F. Lunghini, G. Marcou, P. Azam, F. Bonachera, M.H. Enrici, E. Van Miert & A. Varnek. (2021) Endocrine disruption: the noise in available data adversely impacts the models’ performance. SAR and QSAR in Environmental Research 32:2, pages 111-131.
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F. Lunghini, G. Marcou, P. Azam, M.H. Enrici, E. Van Miert & A. Varnek. (2020) Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish. SAR and QSAR in Environmental Research 31:9, pages 655-675.
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F. Lunghini, G. Marcou, P. Azam, M.H. Enrici, E. Van Miert & A. Varnek. (2020) Publicly available QSPR models for environmental media persistence. SAR and QSAR in Environmental Research 31:7, pages 493-510.
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F. Lunghini, G. Marcou, P. Gantzer, P. Azam, D. Horvath, E. Van Miert & A. Varnek. (2020) Modelling of ready biodegradability based on combined public and industrial data sources. SAR and QSAR in Environmental Research 31:3, pages 171-186.
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Drew Szabo, Travis M. Falconer, Christine M. Fisher, Ted Heise, Allison L. Phillips, Gyorgy Vas, Antony J. Williams & Anneli Kruve. (2024) Online and Offline Prioritization of Chemicals of Interest in Suspect Screening and Non-targeted Screening with High-Resolution Mass Spectrometry. Analytical Chemistry 96:9, pages 3707-3716.
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Shuying Zhang, Zhongyu Wang, Jingwen Chen, Xiaojun Luo & Bixian Mai. (2024) Multimodal Model to Predict Tissue-to-Blood Partition Coefficients of Chemicals in Mammals and Fish. Environmental Science & Technology 58:4, pages 1944-1953.
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Shuying Zhang, Xiaojun Luo & Bixian Mai. (2024) Multi-task machine learning models for simultaneous prediction of tissue-to-blood partition coefficients of chemicals in mammals. Environmental Research 241, pages 117603.
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Pengyu Chen, Yuxi Hu, Geng Chen, Na Zhao & Zhichao Dou. (2023) Probing the bioconcentration and metabolism disruption of bisphenol A and its analogues in adult female zebrafish from integrated AutoQSAR and metabolomics studies. Science of The Total Environment 905, pages 167011.
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Alberto Danieli, Erika Colombo, Giuseppa Raitano, Anna Lombardo, Alessandra Roncaglioni, Alberto Manganaro, Alessio Sommovigo, Edoardo Carnesecchi, Jean-Lou C. M. Dorne & Emilio Benfenati. (2023) The VEGA Tool to Check the Applicability Domain Gives Greater Confidence in the Prediction of In Silico Models. International Journal of Molecular Sciences 24:12, pages 9894.
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Anna Weronika Sobańska & Elżbieta Brzezińska. (2023) Immobilized Keratin HPLC Stationary Phase—A Forgotten Model of Transdermal Absorption: To What Molecular and Biological Properties Is It Relevant?. Pharmaceutics 15:4, pages 1172.
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Haobo Wang, Wenjia Liu & Jingwen Chen. 2023. QSAR in Safety Evaluation and Risk Assessment. QSAR in Safety Evaluation and Risk Assessment 139 151 .
Kabiruddin Khan, Vinay Kumar, Erika Colombo, Anna Lombardo, Emilio Benfenati & Kunal Roy. (2022) Intelligent consensus predictions of bioconcentration factor of pharmaceuticals using 2D and fragment-based descriptors. Environment International 170, pages 107625.
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Anna W. Sobańska. (2022) Affinity of Compounds for Phosphatydylcholine-Based Immobilized Artificial Membrane—A Measure of Their Bioconcentration in Aquatic Organisms. Membranes 12:11, pages 1130.
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Liping Yang, Pengyu Chen, Keyan He, Ruihan Wang, Geng Chen, Guoqiang Shan & Lingyan Zhu. (2022) Predicting bioconcentration factor and estrogen receptor bioactivity of bisphenol a and its analogues in adult zebrafish by directed message passing neural networks. Environment International 169, pages 107536.
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Linda Bertato, Nicola Chirico & Ester Papa. (2022) Predicting the Bioconcentration Factor in Fish from Molecular Structures. Toxics 10:10, pages 581.
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Filippo Lunghini, Marcou Gilles, Philippe Azam, Marie‐Hélène Enrici, Erik Van Miert & Alexandre Varnek. (2020) Visualization and Analysis of the REACH‐chemical Space with Generative Topographic Mapping. Molecular Informatics 40:4.
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Alla P. Toropova, Pablo R. Duchowicz, Laura M. Saavedra, Eduardo A. Castro & Andrey A. Toropov. (2020) The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration Factor. Molecular Informatics 39:7.
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