Malaysian Journal of Analytical Sciences Vol 20 No 3
(2016): 484 - 490
DOI:
http://dx.doi.org/10.17576/mjas-2016-2003-04
CORROSION
INHIBITION OF Q235A STEEL IN ACID MEDIUM USING ISATIN DERIVATIVES: A QSAR STUDY
(Perencatan Kakisan Keluli Q235A di dalam Medium Asid Menggunakan Terbitan
Isatin: Satu Kajian QSAR)
Abdo M. Al-Fakih1,2,
Madzlan Aziz1*, Hassan H. Abdallah3, Hasmerya Maarof1,
Rosmahaida Jamaludin1,
Bishir Usman1
1Department of
Chemistry, Faculty of Science,
University Technology Malaysia, 81310
UTM Johor Bahru, Johor, Malaysia
2Department of
Chemistry, Faculty of Science,
Sana’a University, Sana’a, Yemen
3Department of
Chemistry, College of Education,
Salahaddin University, Erbil, Iraq
*Corresponding author: madzlan@utm.my
Received: 9
December 2014; Accepted: 22 March 2016
Abstract
Quantitative Structure-Activity Relationship
(QSAR) study was performed on 10 isatin derivatives which were reportedly used
as corrosion inhibitors. Dragon software was used to calculate the molecular descriptors.
Partial least square (PLS) method was used to run the regression analysis
between the descriptors and the corrosion inhibition efficiencies (IE) of the
inhibitors. A predictive QSAR model was developed with a correlation
coefficient (r2cal) of 0.9676. The model validity
was assessed through internal and external validation. The results show that
cross-validation regression coefficient (r2cv) and
prediction regression coefficient (r2pred) are
0.8163 and 0.9189, respectively. The model was used to predict the IE for ten
isatin derivatives. The results confirm a good stability and predictive ability
of the model. Dragon-based descriptors provide a very good description of the
corrosion inhibition properties of the inhibitors. The results of the QSAR
study were found to be consistent with the experimental data.
Keywords:
QSAR modeling study, corrosion inhibition, isatin derivatives, partial least
square
Abstrak
Kajian
hubungan aktiviti-struktur kuantitatif (QSAR) dilaksanakan ke atas 10 terbitan
isatin yang dilaporkan diguna sebagai perencat kakisan. Perisian Dragon digunakan untuk mengira
pemerihal molekul. Kaedah kuasa dua
terkecil separa (PLS) digunakan untuk melaksanakan analisis regresi antara
pemerihal dan keberkesanan perencatan kakisan (IE) terhadap perencat
kakisan. Ramalan model QSAR dibangunkan
dengan pekali kolerasi (r2cal) bernilai 0.9676. Kesahan model dinilai melalui pengesahan
dalaman dan luaran. Keputusan
menunjukkan bahawa pekali regresi kesahan-silang (r2cv)
dan pekali regresi ramalan (r2pred) adalah masing-masingnya
0.8163 dan 9189. Model tersebut
digunakan untuk meramal IE bagi 10 terbitan isatin. Keputusan mengesahkan kestabilan dan
kemampuan ramalan yang baik terhadap model.
Pemerihal berasaskan Dragon memberi penerangan yang baik tentang sifat
perencatan kakisan bagi perencat-perencat kakisan. Keputusan kajian QSAR ini adalah konsisten
dengan data eksperimen.
Kata kunci:
kajian pemodelan QSAR, perencatan kakisan, terbitan isatin, kuasa dua terkecil
separa
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