Scopus
Understanding the toxic potencies of xenobiotics inducing TCDD/TCDF-like effects<sup>$</sup>
SAR and QSAR in Environmental Research · Şubat 2018
Makale Bilgileri
DergiSAR and QSAR in Environmental Research
Yayın TarihiŞubat 2018
Cilt / Sayfa29 · 117-131
Scopus ID2-s2.0-85041191205
Özet
Toxic potencies of xenobiotics such as halogenated aromatic hydrocarbons inducing 2,3,7,8-tetrachlorodibenzo-p-dioxin/2,3,7,8-tetrachlorodibenzofuran (TCDD/TCDF)-like effects were investigated by quantitative structure–toxicity relationships (QSTR) using their aryl hydrocarbon receptor (AhR) binding affinity data. A descriptor pool was created using the SPARTAN 10, DRAGON 6.0 and ADMET 8.0 software packages, and the descriptors were selected using QSARINS (v.2.2.1) software. The QSTR models generated for AhR binding affinities of chemicals with TCDD/TCDF-like effects were internally and externally validated in line with the Organization of Economic Co–operation and Development (OECD) principles. The TCDD-based model had six descriptors from DRAGON 6.0 and ADMET 8.0, whereas the TCDF-based model had seven descriptors from DRAGON 6.0. The predictive ability of the generated models was tested on a diverse group of chemicals including polychlorinated/brominated biphenyls, dioxins/furans, ethers, polyaromatic hydrocarbons with fused heterocyclic rings (i.e. phenoxathiins, thianthrenes and dibenzothiophenes) and polyaromatic hydrocarbons (i.e. halogenated naphthalenes and phenanthrenes) with no AhR binding data. For the external set chemicals, the structural coverage of the generated models was 90% and 89% for TCDD and TCDF-like effects, respectively.
Yazarlar (2)
1
A. D. Şahin
2
M. T. Saçan
ORCID: 0000-0003-2902-4965
Anahtar Kelimeler
AhR
QSTR
TCDD
TCDF
Kurumlar
Boğaziçi Üniversitesi
Bebek Turkey
Metrikler
11
Atıf
2
Yazar
4
Anahtar Kelime