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Abbreviation : pp-LFERs
Long Form : polyparameter linear free energy relationships
No. Year Title Co-occurring Abbreviation
2022 Applicability Domain of Polyparameter Linear Free Energy Relationship Models Evaluated by Leverage and Prediction Interval Calculation. AD, PI
2022 Models Used to Predict Chemical Bioaccumulation in Fish from In Vitro Biotransformation Rates Require Accurate Estimates of Blood-Water Partitioning and Chemical Volume of Distribution. BCFs, Vd
2022 Predicting Solute Descriptors for Organic Chemicals by a Deep Neural Network (DNN) Using Basic Chemical Structures and a Surrogate Metric. BCF, DNN
2022 Universal machine-learning algorithm for predicting adsorption performance of organic molecules based on limited data set: Importance of feature description. CS, ML, NN, SMILES, XGB
2021 Adsorption of neutral organic compounds on polar and nonpolar microplastics: Prediction and insight into mechanisms based on pp-LFERs. FN, LDPE, MLR, MPs, OCs, PBS, PCL, PS, RMSE
2021 Mechanistic insights into and modeling the effects of relative humidity on low-concentration VOCs adsorption on hyper-cross-linked polymeric resin by inverse gas chromatography. HPR, IGC, RH, VOCs
2021 Reliable Prediction of the Octanol-Air Partition Ratio. MAE, RMSE
2020 Predicting Aqueous Adsorption of Organic Compounds onto Biochars, Carbon Nanotubes, Granular Activated Carbons, and Resins with Machine Learning. MLR, NN
2019 A review of the predictive models estimating association of neutral and ionizable organic chemicals with dissolved organic carbon. DOC, LSERs, spLFERs
10  2018 Estimating system parameters for solvent-water and plant cuticle-water using quantum chemically estimated Abraham solute parameters. QCAP, RMSEs
11  2017 Can poly-parameter linear-free energy relationships (pp-LFERs) improve modelling bioaccumulation in fish? BCF, PBTK, sp
12  2017 Estimating Grass-Soil Bioconcentration of Munitions Compounds from Molecular Structure. ---
13  2017 Quantum Chemically Estimated Abraham Solute Parameters Using Multiple Solvent-Water Partition Coefficients and Molecular Polarizability. AP, LSERs, QCAP
14  2017 Unveiling Adsorption Mechanisms of Organic Pollutants onto Carbon Nanomaterials by Density Functional Theory Computations and Linear Free Energy Relationship Modeling. CNMs, DFT, SWNTs
15  2016 Evaluation of a Conceptual Model for Gas-Particle Partitioning of Polycyclic Aromatic Hydrocarbons Using Polyparameter Linear Free Energy Relationships. OM, OS, PAHs, PM, RMSE, SPLFER, WS
16  2016 Experimental determination of solvent-water partition coefficients and Abraham parameters for munition constituents. DNX, MCs, TNB, TNT, TNX
17  2016 Re-analysis of narcotic critical body residue data using the equilibrium distribution concept and refined partition coefficients. CBR
18  2015 Estimating dry deposition and gas/particle partition coefficients of neutral poly-/perfluoroalkyl substances in northern German coast. PFASs
19  2015 Organic Carbon/Water and Dissolved Organic Carbon/Water Partitioning of Cyclic Volatile Methylsiloxanes: Measurements and Polyparameter Linear Free Energy Relationships. cVMS, PCBs, RMSE
20  2014 Applications of polyparameter linear free energy relationships in environmental chemistry. ---
21  2014 Concentration-dependent polyparameter linear free energy relationships to predict organic compound sorption on carbon nanotubes. CNTs
22  2014 Predicting partition coefficients of Polyfluorinated and organosilicon compounds using polyparameter linear free energy relationships (PP-LFERs). cVMS, FTOHs, OSCs, PFCs
23  2013 Determination of polyparameter linear free energy relationship (pp-LFER) substance descriptors for established and alternative flame retardants. GC, pp-LFER
24  2013 Experimental determination of polyparameter linear free energy relationship (pp-LFER) substance descriptors for pesticides and other contaminants: new measurements and recommendations. GC, Kow, pp-LFER
25  2013 General model for estimating partition coefficients to organisms and their tissues using the biological compositions and polyparameter linear free energy relationships. ---
26  2012 Partitioning of organic chemicals to storage lipids: elucidating the dependence on fatty acid composition and temperature. ---
27  2011 Capacities of membrane lipids to accumulate neutral organic chemicals. ---
28  2011 Measurements and predictions of hexadecane/air partition coefficients for 387 environmentally relevant compounds. RMSE
29  2011 Predicting sorption of pesticides and other multifunctional organic chemicals to soil organic carbon. PAH, PCB
30  2010 Theoretical and experimental simulation of the fate of semifluorinated n-alkanes during snowmelt. SFAs
31  2009 Development and exploration of an organic contaminant fate model using poly-parameter linear free energy relationships. spLFERs
32  2009 Estimating the in situ sediment-porewater distribution of PAHs and chlorinated aromatic hydrocarbons in anthropogenic impacted sediments. TOC
33  2009 LFERs for soil organic carbon-water distribution coefficients (Koc) at environmentally relevant sorbate concentrations. LFERs
34  2008 Ambient gas/particle partitioning. 2: The influence of particle source and temperature on sorption to dry terrestrial aerosols. WIOM
35  2008 Dependence of persistence and long-range transport potential on gas-particle partitioning in multimedia models. LRTP
36  2007 Alternative approaches for modeling gas-particle partitioning of semivolatile organic chemicals: model development and comparison. ---
37  2007 Elucidating differences in the sorption properties of 10 humic and fulvic acids for polar and nonpolar organic chemicals. NOM
38  2005 Evaluating the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships. ---