Predicting Flash Point of Organosilicon Compounds Using Quantitative Structure Activity Relationship Approach
Joint Authors
Chen, Chen-Peng
Chen, Chan-Cheng
Chen, Hsu-Fang
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-08-13
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
The flash point (FP) of a compound is the primary property used in the assessment of fire hazards for flammable liquids and is amongst the crucial information that people handling flammable liquids must possess as far as industrial safety is concerned.
In this work, the FPs of 236 organosilicon compounds were collected and used to construct a quantitative structure activity relationship (QSAR) model for predicting their FPs.
The CODESSA PRO software was adopted to calculate the required molecular descriptors, and 350 molecular descriptors were developed for each compound.
A modified stepwise regression algorithm was applied to choose descriptors that were highly correlated with the FP of organosilicon compounds.
The proposed model was a linear regression model consisting of six descriptors.
This 6-descriptor model gave an R 2 value of 0.9174, Q LOO 2 value of 0.9106, and Q 2 value of 0.8989.
The average fitting error and the average predictive error were found to be of 10.34 K and 11.22 K, respectively, and the average fitting error in percentage and the average predictive error in percentage were found to be of 3.30 and 3.60%, respectively.
Compared with the known reproducibility of FP measurement using standard test method, these predicted results were of a satisfactory precision.
American Psychological Association (APA)
Chen, Chen-Peng& Chen, Chan-Cheng& Chen, Hsu-Fang. 2014. Predicting Flash Point of Organosilicon Compounds Using Quantitative Structure Activity Relationship Approach. Journal of Chemistry،Vol. 2014, no. 2014, pp.1-8.
https://search.emarefa.net/detail/BIM-1039997
Modern Language Association (MLA)
Chen, Chen-Peng…[et al.]. Predicting Flash Point of Organosilicon Compounds Using Quantitative Structure Activity Relationship Approach. Journal of Chemistry No. 2014 (2014), pp.1-8.
https://search.emarefa.net/detail/BIM-1039997
American Medical Association (AMA)
Chen, Chen-Peng& Chen, Chan-Cheng& Chen, Hsu-Fang. Predicting Flash Point of Organosilicon Compounds Using Quantitative Structure Activity Relationship Approach. Journal of Chemistry. 2014. Vol. 2014, no. 2014, pp.1-8.
https://search.emarefa.net/detail/BIM-1039997
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1039997