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How to use QSPR ‐type approaches to predict properties in the context of Green Chemistry

https://doi.org/10.1002/bbb.1723
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Handbook of Molecular Descriptors
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Neural Networks in Chemistry
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Exhaustive Structure Generation for Inverse‐QSPR/QSAR
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Best Practices for QSAR Model Development, Validation, and Exploitation
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Existing and Developing Approaches for QSAR Analysis of Mixtures
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Global Performance and Trend of QSAR/QSPR Research: A Bibliometric Analysis
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Global and local quantitative structure–property relationship models to predict the impact sensitivity of nitro compounds
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Review of (Quantitative) Structure–Activity Relationships for Acute Aquatic Toxicity
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Review of Estimation Models for Biodegradation
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(Q)SARs for Predicting Effects Relating to Reproductive Toxicity
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Encoding Absolute Configurations with Chiral Enantiophore Descriptors. Application to the Order of Elution of Enantiomers in Liquid Chromatography
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Applications of Metaheuristics in Process Engineering
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Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms
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Flash Point: Evaluation, Experimentation and Estimation
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Antitumor Agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents
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Success rates for new drugs entering clinical testing in the United States
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A computer-aided molecular design framework for crystallization solvent design
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Computer-aided polymer design using group contribution plus property models
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Computer-aided molecular design using the Signature molecular descriptor: Application to solvent selection
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Computer aided product design tool for sustainable product development
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Target, chemical and bioactivity databases – integration is key
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Combining mixing rules with QSPR models for pure chemicals to predict the flash points of binary organic liquid mixtures
inferredcites →https://doi.org/10.1016/j.fluid.2007.07.018openalex-snapshot
Computer-aided reverse design for ionic liquids by QSPR using descriptors of group contribution type for ionic conductivities and viscosities
inferredcites →https://doi.org/10.1016/j.fluid.2010.10.007openalex-snapshot
Prediction of miscible mixtures flash-point from UNIFAC group contribution methods
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A comprehensive framework for surfactant selection and design for emulsion based chemical product design
inferredcites →https://doi.org/10.1016/j.jhazmat.2008.11.005openalex-snapshot
Prediction of impact sensitivity of nitro energetic compounds by neural network based on electrotopological-state indices
inferredcites →https://doi.org/10.1016/j.jhazmat.2009.01.002openalex-snapshot
Prediction of upper flammability limit percent of pure compounds from their molecular structures
inferredcites →https://doi.org/10.1016/j.jhazmat.2009.05.023openalex-snapshot
A new group contribution-based model for estimation of lower flammability limit of pure compounds
inferredcites →https://doi.org/10.1016/j.jhazmat.2011.02.014openalex-snapshot
An accurate model for prediction of autoignition temperature of pure compounds
inferredcites →https://doi.org/10.1016/j.jhazmat.2012.07.036openalex-snapshot
Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds
inferredcites →https://doi.org/10.1016/j.jhazmat.2014.05.009openalex-snapshot
Prediction of the thermal decomposition of organic peroxides by validated QSPR models
inferredcites →https://doi.org/10.1016/j.jlp.2014.04.005openalex-snapshot
Development of simple QSPR models for the impact sensitivity of nitramines
inferredcites →https://doi.org/10.1016/j.jmgm.2012.03.002openalex-snapshot
QSPR studies of impact sensitivity of nitro energetic compounds using three-dimensional descriptors
inferredcites →https://doi.org/10.1016/j.ymeth.2014.08.010openalex-snapshot
Virtual screening strategies: Recent advances in the identification and design of anti-cancer agents
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Homolytic bond-dissociation in peroxides, peroxyacids, peroxyesters and related radicals: ab-initio MO calculations.
inferredcites →https://doi.org/10.1016/s0166-1280(02)00614-0openalex-snapshot
Quantitative structure–activity relationships (QSARs) in toxicology: a historical perspective
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Computer-aided molecular design with combined molecular modeling and group contribution
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Green Chemistry: Environment, Economics, and Competitiveness
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A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes
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Mixture Descriptors toward the Development of Quantitative Structure–Property Relationship Models for the Flash Points of Organic Mixtures
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Origins, Current Status, and Future Challenges of Green Chemistry
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QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points
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Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient
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Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection
inferredcites →https://doi.org/10.1021/ci700157bopenalex-snapshot
y-Randomization and Its Variants in QSPR/QSAR
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Boiling Point and Critical Temperature of a Heterogeneous Data Set: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks
inferredcites →https://doi.org/10.1021/cr200066hopenalex-snapshot
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inferredcites →https://doi.org/10.1021/cr3004339openalex-snapshot
Descriptor Selection Methods in Quantitative Structure–Activity Relationship Studies: A Review Study
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Prediction of Flash Points for Fuel Mixtures Using Machine Learning and a Novel Equation
inferredcites →https://doi.org/10.1021/ie1021283openalex-snapshot
Simple Method to Evaluate and to Predict Flash Points of Organic Compounds
inferredcites →https://doi.org/10.1021/ie2023788openalex-snapshot
Evaluation of Heats of Combustion of Ionic Liquids through Use of Existing and Purpose-Built Models
inferredcites →https://doi.org/10.1021/ie301079ropenalex-snapshot
Review of Existing QSAR/QSPR Models Developed for Properties Used in Hazardous Chemicals Classification System
inferredcites →https://doi.org/10.1021/je900287ropenalex-snapshot
Flash Point for Ternary Partially Miscible Mixtures of Flammable Solvents
inferredcites →https://doi.org/10.1021/jp905979wopenalex-snapshot
A Theoretical Study of the Decomposition Mechanisms in Substituted o -Nitrotoluenes
inferredcites →https://doi.org/10.1021/op060160gopenalex-snapshot
Alternative Solvents: Shades of Green
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Clinical development success rates for investigational drugs
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Integrated Chemo- and Bioinformatics Approaches to Virtual Screening
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What is a green solvent? A comprehensive framework for the environmental assessment of solvents
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The green solventethyl lactate: an experimental and theoretical characterization
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In silico design of bio-based commodity chemicals: application to itaconic acid based solvents
inferredcites →https://doi.org/10.1039/c4ta00565aopenalex-snapshot
Green energy storage chemistries based on neutral aqueous electrolytes
inferredcites →https://doi.org/10.1080/10473289.1991.10466899openalex-snapshot
Chlorinated Solvents: Will the Alternatives be Safer?
inferredcites →https://doi.org/10.1080/10629360902949567openalex-snapshot
How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)
inferredcites →https://doi.org/10.1080/1062936x.2013.773372openalex-snapshot
QSPR prediction of physico-chemical properties for REACH
inferredcites →https://doi.org/10.1177/026119290503300508openalex-snapshot
QSAR Applicability Domain Estimation by Projection of the Training Set in Descriptor Space: A Review
inferredcites →https://doi.org/10.1289/ehp.5758openalex-snapshot
Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.
inferredcites →https://doi.org/10.18356/3821b22f-enopenalex-snapshot
Recommendations on the transport of dangerous goods: manual of tests and criteria - 5th revised edition

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