Novel quantitative structure activity relationship models for predicting hexadecane/air partition coefficients of organic compounds

An optimized approach for estimating benzene in ambient air within an air quality monitoring network

(2021) David Galán-Madruga et al.   Journal of Environmental Sciences-China

Development of pp-LFER and QSPR models for predicting the diffusion coefficients of hydrophobic organic compounds in LDPE

(2020) Tengyi Zhu et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Abiotic and biotic degradation of five aromatic organosilicon compounds in aqueous media – structure degradability relationships

(2020) Elisa Grabitz et al.   JOURNAL OF HAZARDOUS MATERIALS

Atmospheric Chemistry of Volatile Methyl Siloxanes: Kinetics and Products of Oxidation by OH Radicals and Cl Atoms

(2020) Mitchell W. Alton et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Measurement and Modeling the Phase Partitioning of Organophosphate Esters Using Their Temperature-Dependent Octanol–Air Partition Coefficients and Vapor Pressures

(2020) Baris Yaman et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Quantitative structure-activity relationship models for predicting singlet oxygen reaction rate constants of dissociating organic compounds

(2020) Tiantian Li et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Distribution and Elimination of Trifluoropropylmethylsiloxane Oligomers in Both Biosolid-Amended Soils and Earthworms

(2020) Liqin Zhi et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Prediction of polydimethylsiloxane-water partition coefficients based on the pp-LFER and QSAR models

(2019) Tengyi Zhu et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Two-dimensional and Three-dimensional Quantitative Structure-Activity Relationship Models for the Degradation of Organophosphate Flame Retardants during Supercritical Water Oxidation

(2019) Zhiwen Cheng et al.   JOURNAL OF HAZARDOUS MATERIALS

Quantitative structure-activity relationship in the photodegradation of azo dyes

(2019) Guoyang Zhang et al.   Journal of Environmental Sciences-China

Can poly-parameter linear-free energy relationships (pp-LFERs) improve modelling bioaccumulation in fish?

(2018) Shizhen Zhao et al.   CHEMOSPHERE

Source apportionment of PM 2.5 light extinction in an urban atmosphere in China

(2018) Zijuan Lan et al.   JOURNAL OF ENVIRONMENTAL SCIENCES

Greener chemicals for the future: QSAR modelling of the PBT index using ETA descriptors

(2018) P. De et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Validation and updating of QSAR models for partitioning coefficients of ionic liquids in octanol-water and development of a new LFER model

(2018) Chul-Woong Cho et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Adsorptive interaction of cationic pharmaceuticals on activated charcoal: Experimental determination and QSAR modelling

(2018) Yufeng Zhao et al.   JOURNAL OF HAZARDOUS MATERIALS

Modeling adsorption of organic pollutants onto single-walled carbon nanotubes with theoretical molecular descriptors using MLR and SVM algorithms

(2018) Ya Wang et al.   CHEMOSPHERE

Unveiling Adsorption Mechanisms of Organic Pollutants onto Carbon Nanomaterials by Density Functional Theory Computations and Linear Free Energy Relationship Modeling

(2017) Ya Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Aerosol Formation from OH Oxidation of the Volatile Cyclic Methyl Siloxane (cVMS) Decamethylcyclopentasiloxane

(2017) Yue Wu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections

(2017) Arturo Torres et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of TLSER model and QSAR model for predicting partition coefficients of hydrophobic organic chemicals between low density polyethylene film and water

(2017) Huihui Liu et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Temperature Dependence of the Organic Carbon/Water Partition Ratios (KOC) of Volatile Methylsiloxanes

(2017) Dimitri Panagopoulos et al.   Environmental Science & Technology Letters

Development of classification model and QSAR model for predicting binding affinity of endocrine disrupting chemicals to human sex hormone-binding globulin

(2016) Huihui Liu et al.   CHEMOSPHERE

Understanding of Cyclic Volatile Methyl Siloxane Fate in a High Latitude Lake Is Constrained by Uncertainty in Organic Carbon–Water Partitioning

(2016) Ingjerd Sunde Krogseth et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Assessing the Aquatic Risks of the Cyclic Volatile Methyl Siloxane D4

(2016) Anne Fairbrother et al.   Environmental Science & Technology Letters

Siloxanes Are the Most Abundant Volatile Organic Compound Emitted from Engineering Students in a Classroom

(2015) Xiaochen Tang et al.   Environmental Science & Technology Letters

Environmental Chemistry of Organosiloxanes

(2014) Christoph Rücker et al.   CHEMICAL REVIEWS

Silicon is a Frequent Component of Atmospheric Nanoparticles

(2014) Bryan R. Bzdek et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Applications of Polyparameter Linear Free Energy Relationships in Environmental Chemistry

(2014) Satoshi Endo et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Predicting Partition Coefficients of Polyfluorinated and Organosilicon Compounds using Polyparameter Linear Free Energy Relationships (PP-LFERs)

(2014) Satoshi Endo et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study

(2014) Swapnil Chavan et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Experimental Determination of Polyparameter Linear Free Energy Relationship (pp-LFER) Substance Descriptors for Pesticides and Other Contaminants: New Measurements and Recommendations

(2013) Angelika Stenzel et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

QSAR modeling of aromatase inhibitory activity of 1-substituted 1,2,3-triazole analogs of letrozole

(2013) Chanin Nantasenamat et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Predicting hexadecane–air equilibrium partition coefficients (L) using a group contribution approach constructed from high quality data

(2013) T.N. Brown   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

A QSAR study for modeling of thyroid receptors β1 selective ligands by application of adaptive neuro-fuzzy inference system and radial basis function

(2012) Gholamhassan Azimi et al.   JOURNAL OF CHEMOMETRICS

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

(2011) Nicola Chirico et al.   Journal of Chemical Information and Modeling

Measurements and predictions of hexadecane/air partition coefficients for 387 environmentally relevant compounds

(2011) Angelika Stenzel et al.   JOURNAL OF CHROMATOGRAPHY A

Hexadecane/air partitioning coefficients of multifunctional compounds: Experimental data and modeling

(2010) Guido Bronner et al.   FLUID PHASE EQUILIBRIA

Chemical shifts of carbon 1s ionization energies

(2010) Leif J. Sæthre et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Determination of solute descriptors by chromatographic methods

(2009) Colin F. Poole et al.   ANALYTICA CHIMICA ACTA

Estimation of Soil Organic Carbon Normalized Sorption Coefficient (Koc) Using Least Squares-Support Vector Machine

(2009) Bin Wang et al.   Quantitative structure-activity relationships & combinatorial science

Prediction of the logarithmic of partition coefficients (log P) of some organic compounds by least square-support vector machine (LS-SVM)

(2008) Nasser Goudarzi et al.   MOLECULAR PHYSICS