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SAR and QSAR in Environmental Research Volume 21, 2010 - Issue 7-8: 14th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2010) – Part 1
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Original Articles

QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects

G. Piir Institute of Chemistry, University of Tartu, Tartu, Estonia
,
S. Sild Institute of Chemistry, University of Tartu, Tartu, Estonia
,
A. Roncaglioni Istituto di Ricerche Farmacologiche “Mario Negri”, Milano, Italy
,
E. Benfenati Istituto di Ricerche Farmacologiche “Mario Negri”, Milano, Italy
&
U. Maran Institute of Chemistry, University of Tartu, Tartu, EstoniaCorrespondence[email protected]
Pages 711-729 | Received 28 May 2010, Accepted 01 Sep 2010, Published online: 29 Nov 2010

Citations (16)

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D. Kovács, P. Király & G. Tóth. (2021) Sample-size dependence of validation parameters in linear regression models and in QSAR. SAR and QSAR in Environmental Research 32:4, pages 247-268.
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S. Zukić & U. Maran. (2020) Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives. SAR and QSAR in Environmental Research 31:12, pages 905-921.
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G. Piir, S. Sild & U. Maran. (2014) Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model. SAR and QSAR in Environmental Research 25:12, pages 967-981.
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G. Piir, S. Sild & U. Maran. (2013) Comparative analysis of local and consensus quantitative structure-activity relationship approaches for the prediction of bioconcentration factor. SAR and QSAR in Environmental Research 24:3, pages 175-199.
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M. Moosus & U. Maran. (2011) Quantitative structure–activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. SAR and QSAR in Environmental Research 22:7-8, pages 757-774.
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Articles from other publishers (11)

Mihkel Kotli, Geven Piir & Uko Maran. (2024) Pesticide effect on earthworm lethality via interpretable machine learning. Journal of Hazardous Materials 461, pages 132577.
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Bartłomiej Fliszkiewicz & Marcin Sajdak. (2023) Fragments quantum descriptors in classification of bio-accumulative compounds. Journal of Molecular Graphics and Modelling, pages 108584.
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Péter Király, Ramóna Kiss, Dániel Kovács, Amine Ballaj & Gergely Tóth. (2022) The Relevance of Goodness‐of‐fit, Robustness and Prediction Validation Categories of OECD‐QSAR Principles with Respect to Sample Size and Model Type. Molecular Informatics 41:11, pages 2200072.
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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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Michael A. Rowland, Hannah Wear, Karen H. Watanabe, Kurt A. Gust & Michael L. Mayo. (2018) Statistical relationship between metabolic decomposition and chemical uptake predicts bioconcentration factor data for diverse chemical exposures. BMC Systems Biology 12:1.
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Birgit Viira, Alfonso T. García-Sosa & Uko Maran. (2017) Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets. Journal of Molecular Graphics and Modelling 76, pages 205-223.
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Lidan Tong, Lixin Guo, Xiaojun Lv & Yu Li. (2017) Modification of polychlorinated phenols and evaluation of their toxicity, biodegradation and bioconcentration using three-dimensional quantitative structure–activity relationship models. Journal of Molecular Graphics and Modelling 71, pages 1-12.
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Jintao Yuan, Chun Xie, Ting Zhang, Jinfang Sun, Xuejie Yuan, Shuling Yu, Yingbiao Zhang, Yunyuan Cao, Xingchen Yu, Xuan Yang & Wu Yao. (2016) Linear and nonlinear models for predicting fish bioconcentration factors for pesticides. Chemosphere 156, pages 334-340.
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Nicole A. Ducharme, Leif E. Peterson, Emilio Benfenati, David Reif, Catherine W. McCollum, Jan-Åke Gustafsson & Maria Bondesson. (2013) Meta-analysis of toxicity and teratogenicity of 133 chemicals from zebrafish developmental toxicity studies. Reproductive Toxicology 41, pages 98-108.
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Klaas Wille, Michiel Claessens, Karen Rappé, Els Monteyne, Colin R. Janssen, Hubert F. De Brabander & Lynn Vanhaecke. (2011) Rapid quantification of pharmaceuticals and pesticides in passive samplers using ultra high performance liquid chromatography coupled to high resolution mass spectrometry. Journal of Chromatography A 1218:51, pages 9162-9173.
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Catherine W. McCollum, Nicole A. Ducharme, Maria Bondesson & Jan-Ake Gustafsson. (2011) Developmental toxicity screening in zebrafish. Birth Defects Research Part C: Embryo Today: Reviews 93:2, pages 67-114.
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