Electrophilicity-based charge transfer for developing aquatic-quantitative structure toxicity relationships (Aqua-QSTR)

In this study, aquatic-quantitative structure toxicity relationship (Aqua-QSTR) models for predicting chemical toxicity in aquatic organisms is developed using the electrophilicity-based charge transfer (ECT) descriptor. Firstly, the nature of charge transfer between the selected series of chemical...

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Veröffentlicht in:	Theoretical chemistry accounts 2023-04, Vol.142 (4), Article 38
Hauptverfasser:	Arif, Zeeshan, Singh, Prakrity, Parthasarathi, Ramakrishnan, Padmanabhan, Jaganathan
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic/Molecular Structure and Spectra Charge transfer Chemical compounds Chemistry Chemistry and Materials Science Deoxyribonucleic acid DNA Inorganic Chemistry Machine learning Organic Chemistry Physical Chemistry Regression Regular Article Root-mean-square errors Support vector machines Theoretical and Computational Chemistry Toxicity
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