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Remediating toxic elements with sunflower, hemp, castor bean, & bamboo: an open dataset of harmonized variables. [PDF]

Sci Data
Ha H, Sweat KG, Conrow KD, Haney RS, Cahill TM, LeBauer DS, Leung MCK.   +6 more
europepmc   +1 more source

QSAR-ME Profiler 2025: A New Software for QSA(P)R Predictions Supported by Structural Analysis. [PDF]

Chem Res Toxicol
Chirico N, Sgariboldi A, Evangelista M, Papa E.   +3 more
europepmc   +1 more source

QSPR Models for Bioconcentration Factor (BCF): Are They Able to Predict Data of Industrial Interest? [PDF]

SAR and QSAR in Environmental Research, 2019
The bioconcentration factor (BCF), a key parameter required by the REACH regulation, estimates the tendency for a xenobiotic to concentrate inside living organisms. In silico methods can be valid alternatives to costly data measurements. However, in the industrial context, these theoretical approaches may fail to predict BCF with reasonable accuracy ...
Philippe Azam, Filippo Lunghini, Dragos Horvath   +2 more
exaly   +6 more sources

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Prediction of Bioconcentration Factors (BCF) Using Graph Neural Networks

Computer Aided Chemical Engineering, 2021
Sanchez Medina, E., Linke, S., Sundmacher, K. ; https://orcid.org/0000-0003-3251-0593   +2 more
exaly   +3 more sources

A New Hybrid System of QSAR Models for Predicting Bioconcentration Factors (BCF)

Chemosphere, 2008
The aim was to develop a reliable and practical quantitative structure-activity relationship (QSAR) model validated by strict conditions for predicting bioconcentration factors (BCF). We built up several QSAR models starting from a large data set of 473 heterogeneous chemicals, based on multiple linear regression (MLR), radial basis function neural ...
Elena Boriani, Alessandra Roncaglioni, Emilio Benfenati   +2 more
exaly   +3 more sources

QSPR Modeling Bioconcentration Factor (BCF) by Balance of Correlations

European Journal of Medicinal Chemistry, 2009
In many cases, quantitative structure-property/activity relationships (QSPRs/QSARs) are built according to the following scheme: (1) a split of the chemicals into a training and test sets; (2) selection of a model satisfactory for the training set; (3) validation of the model with the test set.
Andrey Toropov, Emilio Benfenati, Alla P. Toropova   +2 more
exaly   +3 more sources

Predicting Bioconcentration Factors (BCFs) for Per- and Polyfluoroalkyl Substances (PFAS)

Chemosphere
The file contains a publication entitled ‘Predicting bioconcentration factors (BCFs) for per- and polyfluoroalkyl substances (PFAS)’ by Dominika Kowalska, Anita Sosnowska, Szymon Zdybel, Maciej Stępnik, Tomasz Puzyn with Supplementary Materials.
Tomasz Puzyn, Maciej Stepnik, Anita Sosnowska   +2 more
exaly   +4 more sources