Rapid experimental measurements of physicochemical properties to inform models and testing

scientific article published on 02 May 2018

Rapid experimental measurements of physicochemical properties to inform models and testing is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1016/J.SCITOTENV.2018.04.266
P932PMC publication ID6214190
P698PubMed publication ID29729507

P50authorAntony John WilliamsQ4777220
Katherine A. PhillipsQ56392073
Ann M RichardQ101211531
John F. WambaughQ38601597
Kamel MansouriQ43837602
Christopher M GrulkeQ56027760
Chantel I. NicolasQ56392060
P2093author name stringAlice Yau
Kristin K Isaacs
James Rabinowitz
P2860cites workHigh-throughput screening of chemicals as functional substitutes using structure-based classification modelsQ56392770
USEtox—the UNEP-SETAC toxicity model: recommended characterisation factors for human toxicity and freshwater ecotoxicity in life cycle impact assessmentQ57238595
New method for estimating vapor pressure by the use of gas chromatographyQ60359761
QSARs for identifying and prioritizing substances with persistence and bioconcentration potentialQ78894911
The physicochemical basis of QSARs for baseline toxicityQ84100736
Determining Partition Coefficient (Log P), Distribution Coefficient (Log D) and Ionization Constant (pKa) in Early Drug DiscoveryQ89353829
Data Structures for Statistical Computing in PythonQ104437798
Matplotlib: A 2D Graphics EnvironmentQ17278583
Assessment of prediction confidence and domain extrapolation of two structure-activity relationship models for predicting estrogen receptor binding activityQ24813419
Use of QSARs in international decision-making frameworks to predict health effects of chemical substancesQ24815781
Distributed structure-searchable toxicity (DSSTox) public database network: a proposalQ26701395
The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and BioinformaticsQ27061829
ToxCast Chemical Landscape: Paving the Road to 21st Century ToxicologyQ28025527
Predicting skin permeabilityQ28320359
CERAPP: Collaborative Estrogen Receptor Activity Prediction ProjectQ28830914
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settingsQ28842973
Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM Workshop 52Q30066516
An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modellingQ30085617
High-performance metabolic profiling of plasma from seven mammalian species for simultaneous environmental chemical surveillance and bioeffect monitoring.Q30513661
Data set modelability by QSARQ30697560
Application of mass balance models and the chemical activity concept to facilitate the use of in vitro toxicity data for risk assessment.Q30836118
Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoringQ31040014
Predictive QSAR modeling workflow, model applicability domains, and virtual screeningQ33316534
Absorption prediction from physicochemical parametersQ33724297
Physicochemical drug properties associated with in vivo toxicological outcomes: a reviewQ33845886
Estimation of aqueous solubility in drug designQ34263034
Prioritizing chemicals and data requirements for screening-level exposure and risk assessmentQ34420739
High throughput physicochemical profiling for drug discoveryQ34464365
The use of pseudo-equilibrium constant affords improved QSAR models of human plasma protein bindingQ35186490
The acceptance of in silico models for REACH: Requirements, barriers, and perspectivesQ35447823
New publicly available chemical query language, CSRML, to support chemotype representations for application to data mining and modelingQ35554392
Toxicokinetic Triage for Environmental ChemicalsQ36027800
How not to develop a quantitative structure-activity or structure-property relationship (QSAR/QSPR).Q37526685
The influence of lipophilicity in drug discovery and designQ38044766
Lead- and drug-like compounds: the rule-of-five revolutionQ38225014
Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysisQ38481468
High-throughput dietary exposure predictions for chemical migrants from food contact substances for use in chemical prioritizationQ38596889
Modeling Exposure in the Tox21 in Vitro Bioassays.Q38895974
Drug Disposition Classification Systems in Discovery and Development: A Comparative Review of the BDDCS, ECCS and ECCCS ConceptsQ38903572
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine LearningQ39071756
Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compoundsQ39312463
Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of PredictabilityQ39340009
Rapid Determination of Ionization Constants (pK a) by UV Spectroscopy Using 96-Well Microtiter PlatesQ39780535
A unified algorithm for predicting partition coefficients for PBPK modeling of drugs and environmental chemicalsQ39834113
ECOSAR model performance with a large test set of industrial chemicalsQ40125475
Characterization and prediction of chemical functions and weight fractions in consumer productsQ41679294
Exploring consumer exposure pathways and patterns of use for chemicals in the environmentQ41680675
The CompTox Chemistry Dashboard: a community data resource for environmental chemistryQ44040193
Development of a consumer product ingredient database for chemical exposure screening and prioritizationQ44871728
SHEDS-HT: an integrated probabilistic exposure model for prioritizing exposures to chemicals with near-field and dietary sourcesQ46206576
Policies for chemical hazard and risk priority setting: can persistence, bioaccumulation, toxicity, and quantity information be combined?Q46447440
High-throughput models for exposure-based chemical prioritization in the ExpoCast projectQ46949982
Consumer product chemical weight fractions from ingredient listsQ47177463
Evaluation and calibration of high-throughput predictions of chemical distribution to tissuesQ47651844
Probabilistic hazard assessment of environmentally occurring pharmaceuticals toxicity to fish, daphnids and algae by ECOSAR screeningQ47679211
Screening level risk assessment model for chemical fate and effects in the environment.Q48934071
Suspect Screening Analysis of Chemicals in Consumer Products.Q50060517
Environmental hazard and risk assessment under the United States Toxic Substances Control Act.Q50133463
General approach for the calculation of tissue to plasma partition coefficients.Q50671360
Identifying chemicals that are planetary boundary threats.Q51058267
Toward improved models for predicting bioconcentration of well-metabolized compounds by rainbow trout using measured rates of in vitro intrinsic clearance.Q51243693
Correlation-based prediction of tissue-to-plasma partition coefficients using readily available input parameters.Q51255318
Comparison of different approaches to define the applicability domain of QSAR models.Q51375121
The State of Multimedia Mass-Balance Modeling in Environmental science and decision-making.Q51616756
Advancing exposure characterization for chemical evaluation and risk assessment.Q53467047
OPERA models for predicting physicochemical properties and environmental fate endpoints.Q54974457
P921main subjectenvironmental engineeringQ146326
environmental chemistryQ321355
P304page(s)901-909
P577publication date2018-05-02
P1433published inScience of the Total EnvironmentQ15766357
P1476titleRapid experimental measurements of physicochemical properties to inform models and testing
P478volume636

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cites work (P2860)
Q104474074Assessing Human Exposure to SVOCs in Materials, Products, and Articles: A Modular Mechanistic Framework
Q98216966Degradation of aliphatic halogenated contaminants in water by UVA/Cu-TiO2 and UVA/TiO2 photocatalytic processes: Structure-activity relationship and role of reactive species
Q54974457OPERA models for predicting physicochemical properties and environmental fate endpoints.
Q93190500Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods
Q91375607Predictive Computational Tools for Assessment of Ecotoxicological Activity of Organic Micropollutants in Various Water Sources in Brazil
Q89534065The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides
Q92414586Use of the index of ideality of correlation to improve aquatic solubility model

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