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Intelligent Consensus Predictions of Biodegradation Half-Life of Petroleum Hydrocarbons (PHCs)

Intelligent Consensus Predictions of Biodegradation Half-Life of Petroleum Hydrocarbons (PHCs)

Sulekha Ghosh, Probir Kumar Ojha
Copyright: © 2021 |Volume: 6 |Issue: 3 |Pages: 24
ISSN: 2379-7487|EISSN: 2379-7479|EISBN13: 9781799863045|DOI: 10.4018/IJQSPR.2021070101
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MLA

Ghosh, Sulekha, and Probir Kumar Ojha. "Intelligent Consensus Predictions of Biodegradation Half-Life of Petroleum Hydrocarbons (PHCs)." IJQSPR vol.6, no.3 2021: pp.1-24. http://doi.org/10.4018/IJQSPR.2021070101

APA

Ghosh, S. & Ojha, P. K. (2021). Intelligent Consensus Predictions of Biodegradation Half-Life of Petroleum Hydrocarbons (PHCs). International Journal of Quantitative Structure-Property Relationships (IJQSPR), 6(3), 1-24. http://doi.org/10.4018/IJQSPR.2021070101

Chicago

Ghosh, Sulekha, and Probir Kumar Ojha. "Intelligent Consensus Predictions of Biodegradation Half-Life of Petroleum Hydrocarbons (PHCs)," International Journal of Quantitative Structure-Property Relationships (IJQSPR) 6, no.3: 1-24. http://doi.org/10.4018/IJQSPR.2021070101

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Abstract

The present study explores the important chemical features of diverse petroleum hydrocarbons (PHCs) responsible for their biodegradation by developing partial least squares (PLS) regression-based quantitative structure-property relationship (QSPR) models. The biodegradability is estimated in terms of biodegradation half-life (Logt1/2). All the PLS models were extensively validated by different internationally acceptable internal (R2= 0.849–0.861; Q2 = 0.833–0.849; R2adj = 0.845–0.858) and external (Q2F1= 0.825-0.848; Q2F2 = 0.822–0.845) validation parameters. The consensus predictions were also performed by using the “intelligent consensus predictor” (ICP) tool, which improves the predictive ability of individual models based on mean absolute error (MAE)-based criteria. The models suggested that the biodegradation of PHCs is dependent on the presence of substituents on the aromatic ring, 12 atom containing ring system, thiophene moiety, electron rich chemicals, large molecular size, degree of unsaturation, degree of branching, cyclization, and hydrophobicity.

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