NDLI: Contribution of Modified Harary Index to Predict Kováts Retention Indices for a Set of PAHs

Content Provider	Springer Nature Link
Author	Touhami, Imen Haddag, Hamza Didi, Mabrouka Messadi, Djelloul
Copyright Year	2016
Abstract	A quantitative structure–retention relationship (QSRR) study was performed to correlate descriptors representing molecular structures to the Kováts retention indices of polycyclic aromatic hydrocarbon compounds. The complete set of 37 compounds was divided randomly into a training set of 26 compounds and a test set of 11 compounds. In the pool of descriptors calculated using Dragon and Hyperchem software, the modified Harary index ( $$ H^{\prime\prime} $$ ) developed by our team was added. The best selected descriptors by genetic algorithm to build the three linear models were: the first-order Randić connectivity index ( $$ {}^{1}\chi $$ ), $$ H^{\prime\prime} $$ and the third-order valence connectivity index ( $$ {}^{3}\chi_{p}^{v} $$ ). The selected model was compared with the one built with $$ {}^{1}\chi $$ , the first Harary index (implanted in Dragon H) and $$ {}^{3}\chi_{p}^{v} $$ . Statistical analysis showed that the model with modified Harary index (R 2 = 99.25, SD 5.82, F = 1517.74) produces better correlation with Kováts retention indices than the one implanted in Dragon (R 2 = 98.20, SD 9.02, F = 626.09). The final QSRR was internally and externally validated. The leave-one-out, cross-validation, bootstrapping, and y-randomization test indicated that the final model is robust and has no chance correlation. The external validations indicated that the model with modified Harary index showed a good predictive power. The mechanistic interpretation of QSRR model was carried out according to the definition of descriptors. Therefore, the result meets the five principles recommended by the Organization for Economic Co-operation and Development for validation of QSRR model.
Starting Page	1023
Ending Page	1032
Page Count	10
File Format	PDF
ISSN	00095893
Journal	Chromatographia
Volume Number	79
Issue Number	15-16
e-ISSN	16121112
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-06-22
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Gas chromatography Kováts retention indices Quantitative structure–retention relationships Modified Harary index PAHs Chromatography Proteomics Pharmacy Laboratory Medicine
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Analytical Chemistry Biochemistry Clinical Biochemistry

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