Supplemental material
Critical Reviews in Environmental Science and Technology
Volume 45, 2015 - Issue 12
Related Research Data
QSARs for oxidation of phenols in the aqueous environment, suitable for risk assessment
Source:
Wiley
Estimation of aqueous solubility of chemical compounds using E-state indices.
Source:
American Chemical Society (ACS)
QSAR study on the tropospheric degradation of organic compounds
Source:
Elsevier BV
Quantum-Chemical Descriptors in QSAR/QSPR Studies
Source:
American Chemical Society (ACS)
Prediction of Hydroxyl Radical Rate Constants from Molecular Structure
Source:
American Chemical Society (ACS)
Molecular structural vector description and retention index of polycyclic aromatic hydrocarbons
Source:
Elsevier BV
Partition of Volatile Organic Compounds from Air and from Water into Plant Cuticular Matrix: An LFER Analysis
Source:
American Chemical Society (ACS)
Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies
Source:
American Chemical Society (ACS)
Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices
Source:
American Chemical Society (ACS)
Aging effects on the availability of herbicides to runoff transfer.
Source:
American Chemical Society (ACS)
Estimation of vapour pressures for hydrocarbons and halogenated hydrocarbons from chemical structure by a neural network
Source:
Elsevier BV
Modeling uptake of nanoparticles in multiple human cells using structure–activity relationships and intercellular uptake correlations
Source:
Taylor & Francis
Estimation of organic carbon normalized sorption coefficient (Koc) for soils by topological indices and polarity factors
Source:
Elsevier BV
Predicting p K a
Source:
American Chemical Society (ACS)
Molecular topology/fragment contribution method for predicting soil sorption coefficients
Source:
American Chemical Society (ACS)
Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs.
Source:
Elsevier BV
Modeling and prediction by using WHIM descriptors in QSAR studies: submitochondrial particles (SMP) as toxicity blosensors of chlorophenols
Source:
Elsevier BV
The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography
Source:
Springer Science and Business Media LLC
Relationships between the HOMO energies and pKa values in monocyclic and bicyclic azines
Source:
Elsevier BV
Computational determination of aqueous pKa values of protonated benzimidazoles (Part 2).
Source:
American Chemical Society (ACS)
Prediction of aqueous solubility of organic chemicals based on molecular structure. 2. Application to PNAs, PCBs, PCDDs, etc
Source:
American Chemical Society (ACS)
Quantitative structure-property relationships for octanol-water partition coefficients of polybrominated diphenyl ethers.
Source:
Elsevier BV
QSAR model for predicting Henry's constant
Source:
American Chemical Society (ACS)
Evaluation of molecular connectivity as a predicitive method for the adsorption of pesticides by soils
Source:
Informa UK Limited
Determination and prediction of octanol-air partition coefficients of hydroxylated and methoxylated polybrominated diphenyl ethers.
Source:
Elsevier BV
A Structure-Biodegradability Relationship Model by Discriminant Analysis
Source:
Springer Netherlands
Use of calculated quantum chemical properties as surrogates for solvatochromic parameters in structure-activity relationships
Source:
American Chemical Society (ACS)
Comparison of predictive methods for Henrys Law Coefficients of organic chemicals
Source:
Elsevier BV
Modeling octanol/water partition coefficients by molecular topology: chlorinated benzenes and biphenyls
Source:
American Chemical Society (ACS)
Group contribution methods to estimate water solubility of organic chemicals
Source:
Elsevier BV
Correlation Analysis of Rate Constants for Dechlorination by Zero-Valent Iron
Source:
American Chemical Society (ACS)
Superpendentic index: a novel topological descriptor for predicting biological activity.
Source:
American Chemical Society (ACS)
Determination of McGowan volumes for ions and correlation with van der Waals volumes.
Source:
American Chemical Society (ACS)
A COMPARATIVE STUDY OF TOPOLOGICAL AND GEOMETRICAL PARAMETERS IN ESTIMATING NORMAL BOILING POINT AND OCTANOL/WATER PARTITION COEFFICIENT
Source:
American Chemical Society (ACS)
Linear solvation energy relationships: "rule of thumb" for estimation of variable values
Source:
American Chemical Society (ACS)
Improving predictability of sediment-porewater partitioning models using trends observed with PCB-contaminated field sediments.
Source:
American Chemical Society (ACS)
Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning.
Source:
Elsevier BV
QSPR study for estimation of acidity constants of some aromatic acids derivatives using multiple linear regression (MLR) analysis
Source:
Elsevier BV
Molecular fields in quantitative structure–permeation relationships: the VolSurf approach
Source:
Elsevier BV
Estimating the in situ sediment-porewater distribution of PAHs and chlorinated aromatic hydrocarbons in anthropogenic impacted sediments.
Source:
American Chemical Society (ACS)
A QSAR-based biodegradability model—A QSBR
Source:
Elsevier BV
Linear solvation energy relationships. 44. Parameter estimation rules that allow accurate prediction of octanol/water partition coefficients and other solubility and toxicity properties of polychlorinated biphenyls and polycyclic aromatic hydrocarbons.
Source:
American Chemical Society (ACS)
Chemical topology and ecotoxicology
Source:
Elsevier BV
Application of the characteristic root index model to the estimation of N-octanol/water partition coefficients. polychlorinated biphenyls
Source:
Elsevier BV
QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors
Source:
American Chemical Society (ACS)
Theoretical Study of the Mechanism and Kinetics of Gas-Phase Ozone Additions to Ethene, Fluoroethene, and Chloroethene: A Multireference Approach
Source:
American Chemical Society (ACS)
Sorption of naphthoic acids and quinoline compounds to estuarine sediment.
Source:
Elsevier BV
QSAR modelling of soil sorption. Improvements and systematics of log KOC vs. log KOW correlations
Source:
Elsevier BV
Predicting Henry's law constants for polychlorinated biphenyls
Source:
Elsevier BV
Sediment-Associated Reactions of Aromatic Amines. 2. QSAR Development
Source:
American Chemical Society (ACS)
QSPR/QSAR models for prediction of the physico-chemical properties and biological activity of polychlorinated diphenyl ethers (PCDEs)
Source:
Elsevier BV
Acidity of Organic Molecules in the Gas Phase and in Aqueous Solvent
Source:
American Chemical Society (ACS)
Soil sorption and chemical topology
Source:
Springer Science and Business Media LLC
Time Dependency of Triticonazole Fungicide Sorption and Consequences for Diffusion in Soil
Source:
HAL CCSD
Adsorption from aqueous phase by activated carbon: a simplified application of the solvophobic theory
Source:
American Chemical Society (ACS)
Molecular Descriptors
Source:
Springer Netherlands
Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure
Source:
American Chemical Society (ACS)
The WHIM Theory: New 3D-molecular descriptors for QSAR in environmental modelling
Source:
Informa UK Limited
Biodegradability of nitrogenous compounds under anaerobic conditions and its estimation.
Source:
Elsevier BV
Atom-Type-Based AI Topological Indices for Artificial Neural Network Modeling of Retention Indices of Monomethylalkanes
Source:
Oxford University Press (OUP)
Screening-level model for aerobic biodegradability based on a survey of expert knowledge
Source:
American Chemical Society (ACS)
Modelling N-octanol/water partition coefficients by molecular topology: polycyclic aromatic hydrocarbons and their alkyl derivatives
Source:
Elsevier BV
Intermolecular accessibility: the meaning of molecular connectivity
Source:
American Chemical Society (ACS)
Partition Isotherms of Chlorobenzenes in a Sediment–Water System
Source:
Springer Science and Business Media LLC
Quantum chemical approach to estimate physicochemical compound properties: Application to substituted benzenes
Source:
Wiley
Modelling association of highly chlorinated biphenyls with marine humic substances
Source:
Elsevier BV
Prediction of aqueous solubility of heteroatom-containing organic compounds from molecular structure.
Source:
American Chemical Society (ACS)
Reliable QSAR for estimating Koc for persistent organic pollutants: correlation with molecular connectivity indices
Source:
Elsevier BV
Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure−Property Relationship
Source:
American Chemical Society (ACS)
Determination and estimation of physicochemical properties for phenylsulfonyl acetates
Source:
Elsevier BV
Anaerobic biodegradability of aliphatic compounds and their quantitative structure biodegradability relationship.
Source:
Elsevier BV
On the prediction of soil sorption coefficients of organic pollutants from molecular structure: application of molecular topology model.
Source:
American Chemical Society (ACS)
Screening of pesticides for environmental partitioning tendency
Source:
Elsevier BV
A quantitative structure–activity relationships (QSAR) analysis of triarylmethane dye tracers
Source:
Elsevier BV
Determination and estimation of the sorption of benzaldehydes on soil
Source:
Elsevier BV
Alternatives for the determination of the soil adsorption coefficient, Koc, of non-ionicorganic compounds : A review
Source:
Elsevier BV
Formation of pesticide nonextractable (bound) residues in soil: magnitude, controlling factors and reversibility.
Source:
HAL CCSD
Biodegradation
Source:
CRC Press
Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure
Source:
American Chemical Society (ACS)
Prediction of n-octanol/waterpartition coefficients of polychlorinated biphenyls by use of computer calculated molecular properties
Source:
Elsevier BV
QSPR prediction of n-octanol/water partition coefficient for polychlorinated biphenyls.
Source:
Elsevier BV
Physical-chemical properties of chlorinated dibenzo-p-dioxins
Source:
American Chemical Society (ACS)
A QSAR for the hydroxyl radical reaction rate constant: validation, domain of application, and prediction
Source:
Elsevier BV
Estimating environmental pollution by xenobiotic chemicals using QSAR (QSBR) models based on artificial intelligence
Source:
IWA Publishing
Correlation techniques for estimating pesticide volatilization flux and downwind concentrations
Source:
American Chemical Society (ACS)
Hydrogen bonding: XXVII. Solvation parameters for functionally substituted aromatic compounds and heterocyclic compounds, from gas—liquid chromatographic data
Source:
Elsevier BV
A new method for the estimation of partition coefficient
Source:
American Chemical Society (ACS)
Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach
Source:
American Chemical Society (ACS)
Estimation of Organic Carbon Normalized Sorption Coefficient (KOC) for Soils Using the Fragment Constant Method
Source:
American Chemical Society (ACS)
SD-modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors
Source:
Wiley
A model of organic chemical uptake by plants from soil and the atmosphere.
Source:
American Chemical Society (ACS)
A Quantitative Structure−Property Relationship Analysis of logP for Disubstituted Benzenes
Source:
American Chemical Society (ACS)
A chemometric approach to understanding the bioelimination of anionic, water-soluble dyes by a biomass using empirical and semi-empirical molecular descriptors.
Source:
Elsevier BV
Using AM1 hamiltonian and factor analysis in prediction of partition properties for phenylthio, phenylsulfinyl and phenylsulfonyl acetates
Source:
Elsevier BV
Prediction of aqueous solubility and octanol—water partition coefficient for pesticides based on their molecular structure
Source:
Elsevier BV
Review of Estimation Models for Biodegradation
Source:
Wiley
Prediction of biodegradability from chemical structure : Modeling of ready biodegradation test data
Source:
Wiley
Quantitative relationships between structure and penetration of phenylurea herbicides through isolated plant cuticles
Source:
Elsevier BV
Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology
Source:
American Chemical Society (ACS)
Authors' Reply
Source:
Wiley
Prediction of RP-HPLC log P from semiempirical molecular properties of diphenyl ether and phenopylate herbicides
Source:
American Chemical Society (ACS)
Correlations between rate parameters and calculated molecular properties in the reactions of the hydroxyl radical with hydrofluorocarbons
Source:
Elsevier BV
Interaction between polychlorinated biphenyls and marine humic substances. Determination of association coefficients
Source:
Elsevier BV
Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors.
Source:
Wiley
Using QSAR to evaluate phenomenological models for sorption of organic compounds by soil
Source:
Wiley
Prediction of the Abiotic Degradability of Organic Compounds in the Troposphere
Source:
Springer Science and Business Media LLC
Boiling Point and Critical Temperature of a Heterogeneous Data Set: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks†
Source:
American Chemical Society (ACS)
Transformation of organophosphorus pesticides in the presence of aqueous chlorine: kinetics, pathways, and structure-activity relationships.
Source:
American Chemical Society (ACS)
Adsorption behaviour and qspr studies of organotin compounds on estuarine sediment
Source:
Elsevier BV
Comparative QSAR study on hydroxyl radical reactivity with unsaturated hydrocarbons: PLS versus MLR
Source:
Wiley
QSAR analysis of soil sorption coefficients for polar organic chemicals: substituted anilines and phenols.
Source:
Elsevier BV
Prediction of octanol–air partition coefficients of semivolatile organic compounds based on molecular connectivity index
Source:
Elsevier BV
Group contribution method for predicting probability and rate of aerobic biodegradation.
Source:
American Chemical Society (ACS)
Comparative evaluation of methods predicting water solubility for organic compounds
Source:
Elsevier BV
Relationships between aqueous acidities and computed surface-electrostatic potentials and local ionization energies of substituted phenols and benzoic acids
Source:
Springer Science and Business Media LLC
The Electrotopological State: An Atom Index for QSAR
Source:
Wiley
Using theoretical descriptions in quantitative structure activity relationships: Application to partition properties of alkyl (1-phenylsulfonyl)cycloalkane-carboxylates
Source:
Elsevier BV
Determination and estimation of water solubilities and octanol/water partition coefficients for derivates of benzanilides
Source:
Elsevier BV
Quantitative structure-property relationships for aqueous solubilities and Henry's law constants of polychlorinated biphenyls
Source:
American Chemical Society (ACS)
Relationship between the soil sorption constants for pesticides and their physicochemical properties
Source:
Wiley
Sorption of Volatile Organic Chemicals in Plant Surfaces
Source:
American Chemical Society (ACS)
Prediction of the sorption of organic compounds into soil organic matter from molecular structure.
Source:
American Chemical Society (ACS)
Estimation of gas-phase hydroxyl radical rate constants of organic compounds from molecular orbital calculations
Source:
Elsevier BV
Prediction of soil sorption coefficient of organic pesticides from the atom-type electrotopological state indices.
Source:
Wiley
CALCULATION OF OCTANOL-WATER PARTITION COEFFICIENTS OF ORGANIC SOLUTES FROM THEIR MOLECULAR VOLUMES
Source:
Canadian Science Publishing
Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector, λ
Source:
American Chemical Society (ACS)
Determination of chlorine in atmosphere by kinetic spectrophotometry.
Source:
Elsevier BV
Are There Other Persistent Organic Pollutants? A Challenge for Environmental Chemists.
Source:
American Chemical Society (ACS)
QSARs for KOW and KOC of PCB congeners : A critical examination of data, assumptions and statistical approaches
Source:
Elsevier BV
Estimation of pKa Using Semiempirical Molecular Orbital Methods. Part 1: Application to Phenols and Carboxylic Acids.
Source:
Wiley
Predicting water solubility of congeners: chloronaphthalenes--a case study.
Source:
Elsevier BV
Computational determination of pKa values. A comparison of different theoretical approaches and a novel procedure
Source:
Elsevier
Classification of organic solvents and modelling of their physico-chemical properties by chemometric methods using different sets of molecular descriptors
Source:
Elsevier BV
Estimation of gas-phase reaction rate constants of alkylnaphthalenes with chlorine, hydroxyl and nitrate radicals
Source:
Elsevier BV
Predictions of the nature and strength of soil sorption of organic pollutants by molecular topology
Source:
American Chemical Society (ACS)
A QSAR model for desorption of halogenated aliphatics from biosolids
Source:
Elsevier BV
Is it possible to develop a QSPR model for direct photolysis half-lives of PAHs under irradiation of sunlight?
Source:
Elsevier BV
Application of principal component-genetic algorithm-artificial neural network for prediction acidity constant of various nitrogen-containing compounds in water
Source:
Springer Science and Business Media LLC
Predicting photoreaction rates in surface waters
Source:
Elsevier BV
Determination and estimation of partitioning properties for phenylthio-carboxylates
Source:
Elsevier BV
In silico environmental chemical science: properties and processes from statistical and computational modelling
Source:
Royal Society of Chemistry (RSC)
Estimation of octanol/water partition coefficients: Evaluation of six methods for highly hydrophobic aromatic hydrocarbons
Source:
Elsevier BV
Prediction of Biodegradablity from Chemical Structure
Source:
Springer Netherlands
Predicting the Persistence of Organic Compounds
Source:
Springer Berlin Heidelberg
ESTIMATION OF SOIL PARTITION COEFFICIENTS OF PESTICIDES FROM THEIR CHEMICAL STRUCTURE
Source:
Elsevier BV
Polyparameter linear free energy relationships for estimating the equilibrium partition of organic compounds between water and the natural organic matter in soils and sediments.
Source:
American Chemical Society (ACS)
Prediction of soil sorption coefficients using a universal solvation model
Source:
American Chemical Society (ACS)
Estimation of n-octanol/water partition coefficients (Kow) of all PCB congeners by density functional theory
Source:
Elsevier BV
Application of molecular topology to quantitative structure‐biodegradability relationships
Source:
Wiley
Quantum-Connectivity Descriptors
Source:
Wiley
Evaluation of reactivity of pesticides with ozone in water using the energies of frontier molecular orbitals
Source:
Elsevier BV
Prediction of the soil sorption coefficient of organic pollutants by the characteristic root index model
Source:
Elsevier BV
Quantitative structure–property relationships (QSPR) for steroidal compounds of environmental importance
Source:
Elsevier BV
QSPR Modeling of Soil Sorption Coefficients (KOC) of Pesticides Using SPA-ANN and SPA-MLR
Source:
American Chemical Society (ACS)
Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals
Source:
The University of North Carolina at Chapel Hill University Libraries
Empirical relation between chemical structure and the sorption of some herbicides by soils
Source:
American Chemical Society (ACS)
Quantitative structure-property relationships on photodegradation of polybrominated diphenyl ethers.
Source:
Elsevier BV
Estimating the pKa of phenols, carboxylic acids and alcohols from semi-empirical quantum chemical methods
Source:
Elsevier BV
Quantitative structure-property relationships on photodegradation of PCDD/Fs in cuticular waxes of laurel cherry (Prunus laurocerasus).
Source:
Elsevier BV
Aging Effects on the Sorption–Desorption Characteristics of Anthropogenic Organic Compounds in Soil
Source:
Wiley
Neural network modeling for estimation of the aqueous solubility of structurally related drugs.
Source:
American Geophysical Union (AGU)
Development of quantitative structure‐activity relationships for predicting biodegradation kinetics
Source:
Wiley
A molecular topology approach to predicting pesticide pollution of groundwater.
Source:
American Chemical Society (ACS)
Using AM1 hamiltonian in quantitative structure-properties relationship studies of alkyl (1-phenylsulfonyl)cycloalkane-carboxylatts
Source:
Elsevier BV
QSPR study on soil sorption coefficient for persistent organic pollutants
Source:
Elsevier BV
Prediction of the dissociation constant pKa of organic acids from local molecular parameters of their electronic ground state.
Source:
American Chemical Society (ACS)
Plant uptake of organic pollutants from soil: bioconcentration estimates based on models and experiments.
Source:
Wiley
On the three-dimensional wiener number
Source:
Springer Science and Business Media LLC
Henry's law constants for polychlorinated biphenyls: experimental determination and structure-property relationships
Source:
American Chemical Society (ACS)
Domain of EPI suite biotransformation models.
Source:
Informa UK Limited
Structure-activity relationships for biodegradation: A critical review
Source:
Walter de Gruyter GmbH
Predicting the night-time NO3 radical reactivity in the troposphere
Source:
Elsevier BV
Relationships between molecular properties and log P and soil sorption (Koc) of substituted phenylureas: QSAR models
Source:
Elsevier BV
AQUEOUS SOLUBILITY PREDICTION OF DRUGS BASED ON MOLECULAR TOPOLOGY AND NEURAL NETWORK MODELING
Source:
American Chemical Society (ACS)
Quantitative structure–retention relationships of phenolic compounds without Hammett’s equations
Source:
Elsevier BV
Prediction of rate constants for the reaction of O3 with different organic compounds
Source:
Elsevier BV
QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water−Air Partition Coefficients
Source:
American Chemical Society (ACS)
Prediction of aqueous solubility of organic compounds based on a 3D structure representation.
Source:
American Chemical Society (ACS)
Quantitative structure-property relationships on photolysis of PCDD/Fs adsorbed to spruce (Picea abies (L.) Karst.) needle surfaces under sunlight irradiation.
Source:
Elsevier BV
pKa Values of Amines in Water from Quantum Mechanical Calculations Using a Polarized Dielectric Continuum Representation of the Solvent
Source:
American Chemical Society (ACS)
Correlation between photolysis rate constants of polycyclic aromatic hydrocarbons and frontier molecular orbital energy
Source:
Elsevier BV
Atom/fragment contribution method for estimating octanol-water partition coefficients
Source:
Elsevier BV
Theoretical and experimental relationships between soil adsorption, octanol-water partition-coefficients, water solubilities, bioconcentration factors, and the parachor
Source:
American Chemical Society (ACS)
Prediction of Soil Sorption (Koc) of Herbicides Using Semiempirical Molecular Properties
Source:
Cambridge University Press (CUP)
Estimation of organic chemical sorption by soils
Source:
Elsevier BV
Predictive model for aerobic biodegradability developed from a file of evaluated biodegradation data
Source:
Wiley
Characterization of molecular branching
Source:
American Chemical Society (ACS)
Prediction of the temperature dependency of Henry's law constant using poly-parameter linear free energy relationships.
Source:
Elsevier BV
Assessment of n-Octanol/Water Partition Coefficient: When Is the Assessment Reliable?
Source:
American Chemical Society (ACS)
ECCENTRIC CONNECTIVITY INDEX : A NOVEL HIGHLY DISCRIMINATING TOPOLOGICAL DESCRIPTOR FOR STRUCTURE-PROPERTY AND STRUCTURE-ACTIVITY STUDIES
Source:
American Chemical Society (ACS)
Predicting ready biodegradability in the Japanese ministry of international trade and industry test
Source:
Wiley
Experiments in Predicting Biodegradability
Source:
Springer Berlin Heidelberg
Use of molecular connectivity indices to estimate soil sorption coefficients for organic chemicals
Source:
Elsevier BV
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