QSPR study on the polyacrylate–water partition coefficients of hydrophobic organic compounds

QSARs to predict adsorption affinity of organic micropollutants for activated carbon and β-cyclodextrin polymer adsorbents

(2019) Yuhan Ling et al.   WATER RESEARCH

Development of liposome/water partition coefficients predictive models for neutral and ionogenic organic chemicals

(2019) Shiyu Lin et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

LQTA-R: A new 3D-QSAR methodology applied to a set of DGAT1 inhibitors

(2018) Rajesh B. Patil et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Development of chicken and fish muscle protein – Water partition coefficients predictive models for ionogenic and neutral organic chemicals

(2018) Wang Ou et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Disruptor of telomeric silencing 1-like (DOT1L): disclosing a new class of non-nucleoside inhibitors by means of ligand-based and structure-based approaches

(2018) Manuela Sabatino et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Development and evaluation of MTLSER and QSAR models for predicting polyethylene-water partition coefficients

(2018) Tengyi Zhu et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

A combined quantitative property-property relationship (QPPR) for estimating packaging-food and solid material-water partition coefficients of organic compounds

(2018) Lei Huang et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Predicting Partitioning and Diffusion Properties of Nonpolar Chemicals in Biotic Media and Passive Sampler Phases by GC × GC

(2017) Deedar Nabi et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

QSAR modeling for predicting mutagenic toxicity of diverse chemicals for regulatory purposes

(2017) Nikita Basant et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

QSAR studies on partition coefficients of organic compounds for polydimethylsiloxane of solid-phase microextraction devices

(2017) K.-P. Chao et al.   International Journal of Environmental Science and Technology

Ensemble partial least squares regression for descriptor selection, outlier detection, applicability domain assessment, and ensemble modeling in QSAR/QSPR modeling

(2017) Dong-Sheng Cao et al.   JOURNAL OF CHEMOMETRICS

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

The “double cross-validation” software tool for MLR QSAR model development

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Be aware of error measures. Further studies on validation of predictive QSAR models

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Comparison of prediction methods for octanol-air partition coefficients of diverse organic compounds

(2016) Zhiqiang Fu et al.   CHEMOSPHERE

Predicting anti-androgenic activity of bisphenols using molecular docking and quantitative structure-activity relationships

(2016) Xianhai Yang et al.   CHEMOSPHERE

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

A novel method for measuring polymer–water partition coefficients

(2015) Tengyi Zhu et al.   CHEMOSPHERE

In silico model for predicting soil organic carbon normalized sorption coefficient ( K OC ) of organic chemicals

(2015) Ya Wang et al.   CHEMOSPHERE

Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF)

(2015) Andrea Gissi et al.   ENVIRONMENTAL RESEARCH

Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

(2015) D. L. J. Alexander et al.   Journal of Chemical Information and Modeling

ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

(2015) Jie Dong et al.   Journal of Cheminformatics

Evaluating influences of seasonal variations and anthropogenic activities on alluvial groundwater hydrochemistry using ensemble learning approaches

(2014) Kunwar P. Singh et al.   JOURNAL OF HYDROLOGY

Determination of oil–water partition coefficients of polar compounds: silicone membrane equilibrator vs. SPME passive sampler

(2013) Luise Oemisch et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Using Polyacrylate-Coated SPME Fibers To Quantify Sorption of Polar and Ionic Organic Contaminants to Dissolved Organic Carbon

(2013) Joris J.-H. Haftka et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality

(2013) David J. Wood et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

In situ application of stir bar sorptive extraction as a passive sampling technique for the monitoring of agricultural pesticides in surface waters

(2013) Azziz Assoumani et al.   SCIENCE OF THE TOTAL ENVIRONMENT

QSPR with extended topochemical atom (ETA) indices: Modeling of critical micelle concentration of non-ionic surfactants

(2012) Kunal Roy et al.   CHEMICAL ENGINEERING SCIENCE

Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection

(2012) Nicola Chirico et al.   Journal of Chemical Information and Modeling

Polyparameter Linear Free Energy Models for Polyacrylate Fiber−Water Partition Coefficients to Evaluate the Efficiency of Solid-Phase Microextraction

(2011) Satoshi Endo et al.   ANALYTICAL CHEMISTRY

Immunoassay for Phenylurea Herbicides: Application of Molecular Modeling and Quantitative Structure–Activity Relationship Analysis on an Antigen–Antibody Interaction Study

(2011) Meng Yuan et al.   ANALYTICAL CHEMISTRY

QSAR on aryl-piperazine derivatives with activity on malaria

(2011) Emmanuel Ibezim et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Prediction of Inhibitory Activity of Epidermal Growth Factor Receptor Inhibitors Using Grid Search-Projection Pursuit Regression Method

(2011) Hongying Du et al.   PLoS One

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Field Performance of Seven Passive Sampling Devices for Monitoring of Hydrophobic Substances

(2009) Ian J. Allan et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Application of genetic algorithm-support vector machine (GA-SVM) for prediction of BK-channels activity

(2009) Eslam Pourbasheer et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Application of a genetic algorithm and an artificial neural network for global prediction of the toxicity of phenols to Tetrahymena pyriformis

(2009) Aziz Habibi-Yangjeh et al.   MONATSHEFTE FUR CHEMIE

A QSAR model for predicting rejection of emerging contaminants (pharmaceuticals, endocrine disruptors) by nanofiltration membranes

(2009) Victor Yangali-Quintanilla et al.   WATER RESEARCH

Determination of halophenolic wood preservant traces in milk using headspace solid-phase microextraction and gas chromatography–mass spectrometry

(2008) Claudia Mardones et al.   JOURNAL OF CHROMATOGRAPHY A

Investigation of different linear and nonlinear chemometric methods for modeling of retention index of essential oil components: Concerns to support vector machine

(2008) Siavash Riahi et al.   JOURNAL OF HAZARDOUS MATERIALS