Documents disponibles écrits par cet auteur

QSPR flash point prediction of solvents using topological indices for application in computer aided molecular design / Suhani J. Patel in Industrial & engineering chemistry research, Vol. 48 N° 15 (Août 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 15 (Août 2009) . - pp. 7378–7387 Titre : QSPR flash point prediction of solvents using topological indices for application in computer aided molecular design Type de document : texte imprimé Auteurs : Suhani J. Patel, Auteur ; Dedy Ng, Auteur ; M. Sam Mannan, Auteur Année de publication : 2009 Article en page(s) : pp. 7378–7387 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Solvents  Computer  aided  molecular  design  Quantitative  structure  property  relationship  Topological  indices Résumé : Incorporating consideration for safety issues while selecting solvents for processes has become crucial in light of the chemical process accidents involving solvents that have taken place in recent years. Computer aided molecular design (CAMD) is a methodology that has been researched recently for designing compounds with required target properties and can be applied for selection of safer solvents as well. An important aspect of this methodology concerns the prediction of properties given the structure of the molecule. This paper utilizes one such emerging method for prediction of a hazardous property, flash point, which is indicative of the flammability of solvents. Quantitative structure property relationship (QSPR) and topological indices have been used in this paper to predict flash point properties of different classes of solvents. Multiple linear regression and back-propagation neural network analysis were used to model the flash point. The neural network model showed higher accuracy (training set, r = 0.948, R2 = 0.898). However, there are certain limitations associated with using QSPR in CAMD which have been discussed and need further work. This paper advances the “forward problem” of CAMD using QSPR which has not been researched extensively in the past. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9000794 [article] QSPR flash point prediction of solvents using topological indices for application in computer aided molecular design [texte imprimé] / Suhani J. Patel, Auteur ; Dedy Ng, Auteur ; M. Sam Mannan, Auteur . - 2009 . - pp. 7378–7387. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 15 (Août 2009) . - pp. 7378–7387 Mots-clés : Solvents  Computer  aided  molecular  design  Quantitative  structure  property  relationship  Topological  indices Résumé : Incorporating consideration for safety issues while selecting solvents for processes has become crucial in light of the chemical process accidents involving solvents that have taken place in recent years. Computer aided molecular design (CAMD) is a methodology that has been researched recently for designing compounds with required target properties and can be applied for selection of safer solvents as well. An important aspect of this methodology concerns the prediction of properties given the structure of the molecule. This paper utilizes one such emerging method for prediction of a hazardous property, flash point, which is indicative of the flammability of solvents. Quantitative structure property relationship (QSPR) and topological indices have been used in this paper to predict flash point properties of different classes of solvents. Multiple linear regression and back-propagation neural network analysis were used to model the flash point. The neural network model showed higher accuracy (training set, r = 0.948, R2 = 0.898). However, there are certain limitations associated with using QSPR in CAMD which have been discussed and need further work. This paper advances the “forward problem” of CAMD using QSPR which has not been researched extensively in the past. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9000794

Review of existing QSAR/QSPR models developed for properties used in hazardous chemicals classification system / Flor A. Quintero in Industrial & engineering chemistry research, Vol. 51 N° 49 (Décembre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 49 (Décembre 2012) . - pp. 16101-16115 Titre : Review of existing QSAR/QSPR models developed for properties used in hazardous chemicals classification system Type de document : texte imprimé Auteurs : Flor A. Quintero, Auteur ; Suhani J. Patel, Auteur ; Felipe Munoz, Auteur Année de publication : 2013 Article en page(s) : pp. 16101-16115 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Modeling  Property  structure  relationship Résumé : The development of a globally harmonized system (GHS) on an international level requires various countries to classify chemicals according to hazardous properties using similar categories. The classification criteria include physical, toxic (health), and environmental properties. The GHS is also being included in the U.S. regulations through the Notice of Proposed Rulemaking issued in September 2009 by the Occupational Safety & Health Administration (OSHA). It has been suggested in the rulemaking that, in cases where experimental data are not available to predict some types of hazard, quantitative structure― activity relationships/quantitative structure―property relationships (QSAR/QSPR) can be applied as found necessary. Any chemical or physical property of the material can be related to information within an individual molecule and its structure, thereby developing prediction models such as QSAR and QSPR. This review examines the work published for QSARs/QSPRs (in addition to previously published reviews) on the prediction of some of the hazardous properties for selected hazard classes within the GHS regulation. These models are powerful but, at times, are limited in application for some types of compounds and properties. The development of extensive models will greatly enhance the need for hazardous classifications of chemicals. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26732136 [article] Review of existing QSAR/QSPR models developed for properties used in hazardous chemicals classification system [texte imprimé] / Flor A. Quintero, Auteur ; Suhani J. Patel, Auteur ; Felipe Munoz, Auteur . - 2013 . - pp. 16101-16115. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 49 (Décembre 2012) . - pp. 16101-16115 Mots-clés : Modeling  Property  structure  relationship Résumé : The development of a globally harmonized system (GHS) on an international level requires various countries to classify chemicals according to hazardous properties using similar categories. The classification criteria include physical, toxic (health), and environmental properties. The GHS is also being included in the U.S. regulations through the Notice of Proposed Rulemaking issued in September 2009 by the Occupational Safety & Health Administration (OSHA). It has been suggested in the rulemaking that, in cases where experimental data are not available to predict some types of hazard, quantitative structure― activity relationships/quantitative structure―property relationships (QSAR/QSPR) can be applied as found necessary. Any chemical or physical property of the material can be related to information within an individual molecule and its structure, thereby developing prediction models such as QSAR and QSPR. This review examines the work published for QSARs/QSPRs (in addition to previously published reviews) on the prediction of some of the hazardous properties for selected hazard classes within the GHS regulation. These models are powerful but, at times, are limited in application for some types of compounds and properties. The development of extensive models will greatly enhance the need for hazardous classifications of chemicals. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26732136