University of Tartu, Institute of Chemistry, Molecular Technology (Estonia)
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Browsing University of Tartu, Institute of Chemistry, Molecular Technology (Estonia) by Endpoint "2. Environmental fate parameters 2.4. Bioconcentration"

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Browsing University of Tartu, Institute of Chemistry, Molecular Technology (Estonia) by Endpoint "2. Environmental fate parameters 2.4. Bioconcentration"

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Piir, G.; Sild, S.; Maran, U. 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 QSAR Environ. Res. 2014, 25, 967-981.

Published: Geven Piir, Sulev Sild, Uko Maran (2014-07-30)

Abstract: In environmental risk assessment, the bio-concentration factor (BCF) is a widely used parameter in the estimation of the bio-accumulation potential of chemicals. BCF data often have an uneven distribution of classes (bio-accumulative vs. non-bio-accumulative), which could severely bias the classification results towards the prevailing class. The present study ...

EnvironFate Classification DescriptorCalculation
Piir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 7-8, 711-729.

Published: Geven Piir (2014-07-01)

Abstract: The in silico modelling of bio-concentration factor (BCF) is of considerable interest in environmental sciences, because it is an accepted indicator for the accumulation potential of chemicals in organisms. Numerous QSAR models have been developed for the BCF, and the majority utilize the octanol/water partition coefficient (logP) to account for the penetration ...

EnvironFate Regression

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