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...

Full description

Saved in:
Bibliographic Details
Main Authors: Watshara Shoombuatong, Sunanta Nabu, Saw Simeon, Virapong Prachayasittikul, Maris Lapins, J. E.S. Wikberg, Chanin Nantasenamat
Other Authors: Mahidol University
Format: Article
Published: 2018
Subjects:
Online Access:https://repository.li.mahidol.ac.th/handle/123456789/43323
Tags: Add Tag
No Tags, Be the first to tag this record!
Institution: Mahidol University
id th-mahidol.43323
record_format dspace
spelling 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
institution Mahidol University
building Mahidol University Library
continent Asia
country Thailand
Thailand
content_provider Mahidol University Library
collection Mahidol University Institutional Repository
topic Chemical Engineering
Chemistry
Computer Science
spellingShingle 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
description © 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.
author2 Mahidol University
author_facet Mahidol University
Watshara Shoombuatong
Sunanta Nabu
Saw Simeon
Virapong Prachayasittikul
Maris Lapins
J. E.S. Wikberg
Chanin Nantasenamat
format Article
author Watshara Shoombuatong
Sunanta Nabu
Saw Simeon
Virapong Prachayasittikul
Maris Lapins
J. E.S. Wikberg
Chanin Nantasenamat
author_sort 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
publishDate 2018
url https://repository.li.mahidol.ac.th/handle/123456789/43323
_version_ 1763496823667818496