Extending proteochemometric modeling for unraveling the sorption behavior of compound-soil interaction
© 2016 Elsevier B.V. Contamination of ground water by industrial chemicals presents a major environmental and health problem. Soil sorption plays an important role in the transport and movement of such pollutant chemicals. In this study, proteochemometric (PCM) modeling was used to unravel the origi...
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th-mahidol.433232019-03-14T15:04:22Z Extending proteochemometric modeling for unraveling the sorption behavior of compound-soil interaction Watshara Shoombuatong Sunanta Nabu Saw Simeon Virapong Prachayasittikul Maris Lapins J. E.S. Wikberg Chanin Nantasenamat Mahidol University Uppsala Universitet Chemical Engineering Chemistry Computer Science © 2016 Elsevier B.V. Contamination of ground water by industrial chemicals presents a major environmental and health problem. Soil sorption plays an important role in the transport and movement of such pollutant chemicals. In this study, proteochemometric (PCM) modeling was used to unravel the origins of interactions of 17 phthalic acid esters (PAEs) against 3 soil types by predicting the organic carbon content normalized sorption coefficient (log Koc) values as a function of fingerprint descriptors of 17 PAEs and physical and textural properties of 3 soils. The results showed that PCM models provided excellent predictivity (R2=0.94, Q2=0.89,QExt2=0.85). In further validation of the model, our proposed PCM model was assessed by leave-one-compound-out (QLOCO2=0.86) and leave-one-soil-out (QLOSO2=0.86) cross-validations. The transparency of the PCM model allowed interpretation of the underlying importance of descriptors, which potentially contributes to a better understanding on the outcome of PAEs in the environment. A thorough analysis of descriptor importance revealed the contribution of secondary carbon atoms on the hydrophobicity and flexibility of PAEs as significant properties in influencing the soil sorption capacity. 2018-12-11T02:30:12Z 2019-03-14T08:04:22Z 2018-12-11T02:30:12Z 2019-03-14T08:04:22Z 2016-02-15 Article Chemometrics and Intelligent Laboratory Systems. Vol.151, (2016), 219-227 10.1016/j.chemolab.2016.01.002 18733239 01697439 2-s2.0-84955303579 https://repository.li.mahidol.ac.th/handle/123456789/43323 Mahidol University SCOPUS https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84955303579&origin=inward |
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Chemical Engineering Chemistry Computer Science Watshara Shoombuatong Sunanta Nabu Saw Simeon Virapong Prachayasittikul Maris Lapins J. E.S. Wikberg Chanin Nantasenamat Extending proteochemometric modeling for unraveling the sorption behavior of compound-soil interaction |
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© 2016 Elsevier B.V. Contamination of ground water by industrial chemicals presents a major environmental and health problem. Soil sorption plays an important role in the transport and movement of such pollutant chemicals. In this study, proteochemometric (PCM) modeling was used to unravel the origins of interactions of 17 phthalic acid esters (PAEs) against 3 soil types by predicting the organic carbon content normalized sorption coefficient (log Koc) values as a function of fingerprint descriptors of 17 PAEs and physical and textural properties of 3 soils. The results showed that PCM models provided excellent predictivity (R2=0.94, Q2=0.89,QExt2=0.85). In further validation of the model, our proposed PCM model was assessed by leave-one-compound-out (QLOCO2=0.86) and leave-one-soil-out (QLOSO2=0.86) cross-validations. The transparency of the PCM model allowed interpretation of the underlying importance of descriptors, which potentially contributes to a better understanding on the outcome of PAEs in the environment. A thorough analysis of descriptor importance revealed the contribution of secondary carbon atoms on the hydrophobicity and flexibility of PAEs as significant properties in influencing the soil sorption capacity. |
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Mahidol University Watshara Shoombuatong Sunanta Nabu Saw Simeon Virapong Prachayasittikul Maris Lapins J. E.S. Wikberg Chanin Nantasenamat |
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Watshara Shoombuatong Sunanta Nabu Saw Simeon Virapong Prachayasittikul Maris Lapins J. E.S. Wikberg Chanin Nantasenamat |
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Watshara Shoombuatong |
title |
Extending proteochemometric modeling for unraveling the sorption behavior of compound-soil interaction |
title_short |
Extending proteochemometric modeling for unraveling the sorption behavior of compound-soil interaction |
title_full |
Extending proteochemometric modeling for unraveling the sorption behavior of compound-soil interaction |
title_fullStr |
Extending proteochemometric modeling for unraveling the sorption behavior of compound-soil interaction |
title_full_unstemmed |
Extending proteochemometric modeling for unraveling the sorption behavior of compound-soil interaction |
title_sort |
extending proteochemometric modeling for unraveling the sorption behavior of compound-soil interaction |
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2018 |
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https://repository.li.mahidol.ac.th/handle/123456789/43323 |
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