title: Polymer Coating Materials and Their Fouling Release Activity: A Cheminformatics Approach to Predict Properties.
abstract: A novel cheminformatics-based approach has been employed to investigate a set of polymer coating materials designed to mitigate the accumulation of marine biofouling on surfaces immersed in the sea. Specifically, a set of 27 nontoxic, amphiphilic polysiloxane-based polymer coatings was synthesized using a combinatorial, high-throughput approach and characterized for fouling-release (FR) activity toward a number of relevant marine fouling organisms, including bacteria, microalgae, and adult barnacles. In order to model these complex systems adequately, a new computational technique was used in which all investigated polymer-based coating materials were considered as mixture systems comprising several compositional variables at a range of concentrations. By applying a combination of methodologies for mixture systems and a quantitative structure-activity relationship approach (QSAR), seven unique QSAR models were developed that were able to successfully predict the desired FR properties. Furthermore, the developed models identified several significant descriptors responsible for FR activity of investigated polymer-based coating materials, with correlation coefficients ranging from rtest2= 0.63 to 0.94. The computational models derived from this study may serve as a powerful set of tools to predict optimal combinations of source components to produce amphiphilic polysiloxane-based coating systems with effective, broad-spectrum FR properties.
authors.affiliation: Center for Computationally Assisted Science and Technology, North Dakota State University , Fargo, North Dakota, United States.|Department of Coatings and Polymeric Materials, North Dakota State University , Fargo, North Dakota, United States.
authors.forename: Bakhtiyor
authors.identifier: http://orcid.org/0000-0002-7845-4884
authors.initials: B
authors.lastname: Rasulev
authors.affiliation: Center for Computationally Assisted Science and Technology, North Dakota State University , Fargo, North Dakota, United States.
authors.forename: Farukh
authors.initials: F
authors.lastname: Jabeen
authors.affiliation: Research and Creative Activities, North Dakota State University , Fargo, North Dakota, United States.
authors.forename: Shane
authors.initials: S
authors.lastname: Stafslien
authors.affiliation: Department of Coatings and Polymeric Materials, North Dakota State University , Fargo, North Dakota, United States.
authors.forename: Bret J
authors.initials: BJ
authors.lastname: Chisholm
authors.affiliation: Research and Creative Activities, North Dakota State University , Fargo, North Dakota, United States.
authors.forename: James
authors.initials: J
authors.lastname: Bahr
authors.affiliation: Center for Computationally Assisted Science and Technology, North Dakota State University , Fargo, North Dakota, United States.
authors.forename: Martin
authors.initials: M
authors.lastname: Ossowski
authors.affiliation: Center for Computationally Assisted Science and Technology, North Dakota State University , Fargo, North Dakota, United States.|Department of Chemistry and Biochemistry, North Dakota State University , Fargo, North Dakota, United States.
authors.forename: Philip
authors.initials: P
authors.lastname: Boudjouk
keywords: QSAR; antifouling; fouling-release; mixture; polymer coating materials; polysiloxane