QSPR models to predict the physical hazards of mixtures: a state of art

A comprehensive neural network model for predicting flash point of oxygenated fuels using a functional group approach

(2022) Baqer Aljaman et al.   FUEL

Application of cross-validation strategies to avoid overestimation of performance of 2D-QSAR models for the prediction of aquatic toxicity of chemical mixtures

(2022) M. Chatterjee et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

A review of quantitative structure-activity relationship modelling approaches to predict the toxicity of mixtures

(2022) Samuel J. Belfield et al.   Computational Toxicology

Predicting Thermal Decomposition Temperature of Binary Imidazolium Ionic Liquid Mixtures from Molecular Structures

(2021) Hongpeng He et al.   ACS Omega

Simplex representation of molecular structure as universal QSAR/QSPR tool

(2021) Victor Kuz’min et al.   STRUCTURAL CHEMISTRY

Predicting both lower and upper flammability limits for fuel mixtures from molecular structures with same descriptors

(2021) Yuqing Ni et al.   PROCESS SAFETY AND ENVIRONMENTAL PROTECTION

Pool evaporation: Experimental tests at medium-scale with gasoline

(2020) T. Pénelon et al.   JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES

A new method for predicting the upper flammability limits of fuel mixtures

(2020) Shijing Shen et al.   JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES

Prediction of the flash points of binary biodiesel mixtures from molecular structures

(2020) Jun Yao et al.   JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES

A mathematical method for predicting flammability limits of gas mixtures

(2020) Lulu Zhou et al.   PROCESS SAFETY AND ENVIRONMENTAL PROTECTION

A novel method for predicting the flash points of binary mixtures from molecular structures

(2020) Wei Cao et al.   SAFETY SCIENCE

Synergistic behavior of flammable dust mixtures: A novel classification

(2020) Luigi Centrella et al.   JOURNAL OF HAZARDOUS MATERIALS

Development of machine learning based prediction models for hazardous properties of chemical mixtures

(2020) Zeren Jiao et al.   JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES

Systematic performance evaluation of gasoline molecules based on quantitative structure-property relationship models

(2020) Guangqing Cai et al.   CHEMICAL ENGINEERING SCIENCE

Chemoinformatics for the Safety of Energetic and Reactive Materials at Ineris

(2020) Guillaume Fayet et al.   Molecular Informatics

New QSPR Models to Predict the Flammability of Binary Liquid Mixtures

(2019) Guillaume Fayet et al.   Molecular Informatics

Prediction of Lower Flammability Limits for Binary Hydrocarbon Gases by Quantitative Structure—Property Relationship Approach

(2019) Yong Pan et al.   MOLECULES

Prediction of the Auto-Ignition Temperatures of Binary Miscible Liquid Mixtures from Molecular Structures

(2019) Shijing Shen et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Prediction of the auto-ignition temperature of binary liquid mixtures based on the quantitative structure–property relationship approach

(2019) Yanting Jin et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

Review of recent developments of quantitative structure-property relationship models on fire and explosion-related properties

(2019) Zeren Jiao et al.   PROCESS SAFETY AND ENVIRONMENTAL PROTECTION

Machine learning prediction of hydrocarbon mixture lower flammability limits using quantitative structure‐property relationship models

(2019) Zeren Jiao et al.   PROCESS SAFETY PROGRESS

Distributive structure-properties relationship for flash point of multiple components mixture

(2018) Yali Wang et al.   FLUID PHASE EQUILIBRIA

The application of new HARD-descriptor available from the CORAL software to building up NOAEL models

(2018) Alla P. Toropova et al.   FOOD AND CHEMICAL TOXICOLOGY

Prediction of lower flammability limits of blended gases based on quantitative structure–property relationship

(2018) Beibei Wang et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

Overview of the oxygenated fuels in spark ignition engine: Environmental and performance

(2018) Omar I. Awad et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Prediction of upper flammability limits for fuel mixtures using quantitative structure–property relationship models

(2018) Beibei Wang et al.   CHEMICAL ENGINEERING COMMUNICATIONS

New structure-based models for the prediction of flash point of multi-component organic mixtures

(2018) Elham Torabian et al.   THERMOCHIMICA ACTA

QSPR study on the flash point of organic binary mixtures by using electrotopological state index

(2016) Long Jiao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Blends of pyrolysis oil, petroleum, and other bio-based fuels: A review

(2016) Anke Krutof et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes

(2015) Carlos Nieto-Draghi et al.   CHEMICAL REVIEWS

Combining mixing rules with QSPR models for pure chemicals to predict the flash points of binary organic liquid mixtures

(2015) Théophile Gaudin et al.   FIRE SAFETY JOURNAL

Mixture Descriptors toward the Development of Quantitative Structure–Property Relationship Models for the Flash Points of Organic Mixtures

(2015) Théophile Gaudin et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Prediction of Flash Points for Fuel Mixtures Using Machine Learning and a Novel Equation

(2013) Diego Alonso Saldana et al.   ENERGY & FUELS

Study of Two Different Types of Minimum Flash-Point Behavior for Ternary Mixtures

(2013) Horng-Jang Liaw et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Review of Existing QSAR/QSPR Models Developed for Properties Used in Hazardous Chemicals Classification System

(2012) Flor A. Quintero et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

When solids meet solids: A glimpse into dust mixture explosions

(2012) Olivier Dufaud et al.   JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES

Existing and Developing Approaches for QSAR Analysis of Mixtures

(2012) Eugene N. Muratov et al.   Molecular Informatics

A QSPR model for prediction of diffusion coefficient of non-electrolyte organic compounds in air at ambient condition

(2011) Seyyed Alireza Mirkhani et al.   CHEMOSPHERE

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

Estimation of the flash point of pure organic chemicals from structural contributions

(2010) J.R. Rowley et al.   PROCESS SAFETY PROGRESS