DETERMINATION OF PHYSICOCHEMICAL AND TOXICOLOGICAL PROPERTIES OF AZO DYES USING IN SILICO METHODS

Gülendam Pirinççi; Şimal Kürümoğlu

doi:10.17780/ksujes.1811220

TR EN

IN SILICO YÖNTEMLERİ KULLANILARAK AZO BOYALARIN FİZİKOKİMYASAL VE TOKSİKOLOJİK ÖZELLİKLERİNİN BELİRLENMESİ

Öz

Bu çalışmada, Dispers Black 9 ve Mordant Black 9 azo boyaları teorik araştırmanın konusu olmuştur. Boyaların karakterizasyonu, Yoğunluk Fonksiyonel Teorisi (DFT) yöntemi kullanılarak incelenmiştir. Moleküller optimize edilmiş ve enerji seviyeleri B3LYP teori seviyesi ve 6-311++G(d,p) temel seti kullanılarak hesaplanmıştır. Sonuç olarak, en yüksek dolu moleküler orbitalin (EHOMO) enerjisini ve en düşük boş moleküler orbitalin (ELUMO) enerjisini tahmin etmek için sınır moleküler orbital (FMO) kullanılmıştır. Ayrıca, HOMO–LUMO enerji aralığı değerleri de dahil olmak üzere, küresel sertlik, küresel yumuşaklık, elektronik kimyasal potansiyel, elektrofilik indeks, elektronegatiflik, moleküler elektrostatik potansiyeller, iyonlaşma enerjisi ve elektron afinitesi gibi küresel reaktivite tanımlayıcı değerleri hesaplanmıştır. Aynı zamanda, boyaların toksikolojik ve ADMET özellikleri hesaplandı. Bu değerler hesaplanarak, azo boyaların insan sağlığı ve çevre üzerindeki potansiyel etkileri karşılaştırıldı. Verilerin toplanması için ProTox 3.0, ToxTree, ECOSAR ve T.E.S.T. gibi bilgisayar tabanlı in silico programlar kullanılmıştır. Moleküler modelleme yöntemleri verimliliği artırmış, zamandan tasarruf sağlamış, maliyetleri düşürmüş ve daha hızlı sonuçlar elde edilmesini sağlamıştır. Bu çalışma, araştırmacılara çevre ve su kirliliğine neden olan kirleticilerin özellikleri ve toksisitesi hakkında bilgi vermeyi amaçlamaktadır.

Anahtar Kelimeler

DETERMINATION OF PHYSICOCHEMICAL AND TOXICOLOGICAL PROPERTIES OF AZO DYES USING IN SILICO METHODS

Abstract

In this study, Disperse Black 9 and Mordant Black 9 azo dyes were the objects of theoretical research. The characterization of the dyes was studied using the Density Functional Theory (DFT) method. The molecules were optimized, and their energy levels were calculated using the B3LYP theory level and the 6-311++G(d,p) basis set. Consequently, the frontier molecular orbital (FMO) was utilized to estimate the energy of the highest occupied molecular orbital (EHOMO) and the energy of the lowest unoccupied molecular orbital (ELUMO). Furthermore, global reactivity descriptor values such as global hardness, global softness, electronic chemical potential, electrophilic index, electronegativity, molecular electrostatic potentials, ionization energy, and electron affinity were calculated, including the values of the HOMO–LUMO energy gap. Concurrently, the toxicological and ADMET properties of the dyes were calculated. By calculating these values, the potential effects of azo dyes on human health and the environment were compared. Computer-based in silico programs such as ProTox 3.0, ToxTree, ECOSAR, and T.E.S.T. were used to collect the data. Molecular modeling methods have increased efficiency, saving time, reducing costs, and providing faster results. This study aims to inform researchers about the properties and toxicity of pollutants causing environmental and water pollution.

Keywords

References

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Details

Primary Language

English

Subjects

Health and Ecological Risk Assessment , Environmental and Sustainable Processes , Chemical Engineering (Other) , Textile Chemistry

Journal Section

Research Article

Authors

Gülendam Pirinççi
0009-0002-6276-0534
Türkiye

Şimal Kürümoğlu ^*
0000-0001-9456-5456
Türkiye

Publication Date

March 3, 2026

Submission Date

October 26, 2025

Acceptance Date

January 2, 2026

Published in Issue

Year 2026 Volume: 29 Number: 1

DOI

https://doi.org/10.17780/ksujes.1811220

IZ

https://izlik.org/JA84LD39GA

Cite

RIS / Bibtex

APA

Pirinççi, G., & Kürümoğlu, Ş. (2026). DETERMINATION OF PHYSICOCHEMICAL AND TOXICOLOGICAL PROPERTIES OF AZO DYES USING IN SILICO METHODS. Kahramanmaraş Sütçü İmam Üniversitesi Mühendislik Bilimleri Dergisi, 29(1), 243-258. https://doi.org/10.17780/ksujes.1811220