Macrowine 2021
IVES 9 IVES Conference Series 9 Use of computational modelling for selecting adsorbents for improved fining of wine

Use of computational modelling for selecting adsorbents for improved fining of wine

Abstract

The occurrence of faults and taints in wine, such as those caused by microbial spoilage or various taints, have resulted in significant financial losses to wine producers. The wine industry commits significant financial resources towards fining and taint removal processes each year. Fining involves the addition of one or more adsorptive substrates to juice or wine to bind certain components, thus reducing their concentration [1]. However, these processes are often not selective and can also remove desirable flavour and aroma compounds. Computational modelling techniques have not previously been exploited by the wine sector but have been used in other fields to predict the behaviour of target compounds with selected substrates. This study aimed to better elucidate the binding interactions between wine components (both desirable and undesirable) and common adsorbents through computational modelling and laboratory scale fining trials in order to improve the selection of adsorbents for specific fining or taint removal applications. The binding energies for a range of volatile compounds associated with common wine faults and taints, including guaiacol, 4-methylguaiacol, cresols and syringol (smoke taint), 4-ethylguaiacol and 4-ethylphenol (Brettanomyces spoilage), 3-isobutyl-2-methoxypyrazine (IBMP; ladybird taint), geosmin and methylisoborneol (fungal taint) and trichloroanisole (cork taint), as well as volatiles associated with varietal aroma and flavour, including esters, C13-norisoprenoids and monoterpenes, or oak maturation, including cis- and trans-oak lactone, vanillin and eugenol, were calculated against a range of adsorbent substrates, including bentonite, polyvinylpolypyrrolidone (PVPP) and α-cyclodextrin (α-CD) using the density functional theory as implemented in FHI-aims, a software package for atomic scale materials modelling. The computational data suggests that α-CD could be used to selectively remove a variety of different molecules but it is less suitable for removal of IBMP. In fact, the strongest interaction comes from materials with strong hydrogen bonding systems, such as eugenol and vanillin. PVPP is a purely hydrogen-bonding sponge. It actively excludes substrates which do not hydrogen bond very well; thus, it has a very high selectivity for vanillin, and other molecules with pendant hydroxyl functionalities in a non-sterically limited environment (such as certain phenols). This presentation will comprise results from computational modelling experiments and fining experiments conducted in the laboratory. Quantitative chemical analysis of wine volatiles before and after fining treatment enables predictions based on computational approaches to be evaluated.

1. Castellari, M., Versari, A., Fabiani, A., Parpinello, G.P. and Galassi, S. (2001) Removal of ochratoxin A in red wines by means of absorption treatments with commercial fining agents. Journal of Agricultural and Food Chemistry, 49, 3917–3921.

Publication date: May 17, 2024

Issue: Macrowine 2016

Type: Article

Authors

Julie Culbert*, Christopher Hendon, Kerry Wilkinson

*University of Adelaide

Contact the author

Tags

IVES Conference Series | Macrowine | Macrowine 2016

Citation

Related articles…

Impact of elemental sulfur (S0) residues in Sauvignon blanc juice on the formation of the varietal thiols 3-mercapto hexanol and 3-mercaptohexyl acetate

Elemental sulfur is a fungicide used by grape growers to control the development of powdery mildew, caused by the fungus Erysiphe necator. This compound is effective, cheap and has a low toxicity with no withholding period recommended. However, high levels of S0 residues in the harvested grapes can lead to the formation of reductive sulfur compounds that can impart taints and faults to the wine. Hydrogen sulphide (H2S) is a very volatile and unpleasant sulfur compound which formation is connected to high residues of S0 in juice (10 – 100 mg/L).

Analysis of the oenological potentials of different oak forests in Hungary

Like France, Hungary has many oak forests used for making barrels since many years. But if the differences between the woods of the North, the East and the South-West forests of France are well known, this is probably not the case of Hungarian forests. However taking into account the essential differences of climates and soils, differences must be significant and the general name “Hungarian oak” must not have any real meaning. We have studied precisely (determination of concentrations of volatile and non-volatile wood compounds, anatomical criteria, measurement of antioxidant capacity) of oaks collected from northeastern Hungary and others collected from the Danube valley in the northwest of the country.

Microbial stabilization of wines using innovative coiled UV-C reactor process: impact on chemical and organoleptic proprieties

For several years, numerous studies aimed at limiting the use of SO2 in wines (thermal treatments, pulsed electric fields, microwaves …). Processes must be able to preserve the organoleptic qualities of wines with low energy consumption. In this context, ultraviolet radiations (UV-C), at 254 nm, are well known for their germicidal proprieties. In order to inactivate microorganisms in grape juice and wine without affecting the quality of the product, efficiency of UV-C treatment process should be optimized.

Fining-Derived Allergens in Wine: from Detection to Quantification

Since 2012, EU Commission approved compulsory labeling of wines treated with allergenic additives or processing aids “if their presence can be detected in the final product” (EU Commission Implementing Regulation No. 579/2012 of 29 June 2012). The list of potential allergens to be indicated on wine labels comprises sulphur dioxide and milk- and egg- derived fining agents, including hen egg lysozyme, which is usually added in wines as preservative. In some non-EU countries, the list includes gluten, tree nuts and fish gelatins. With the exception of lysozyme, all these fining proteins were long thought to be totally removed by subsequent winemaking processings (e.g. bentonite addition).

Removal of Fumonisin B1 and B2 from red wine using polymeric substances

The Ability of PVPP (Polyvinylpolypyrrolidone), PVP-DEGMA-TAIC (copolimerization of N-vinyl-2-pyrrolidinone with ethylene glycol dimethacrylate and triallyl isocyanurate) and PAEGDMA
(poly(acrylamide-co-ethylene glycol dimethacrylate)) polymers was tested as removal agents for Fumonisin B1 (FB1) and Fumonisin B2 (FB2) from model solutions and red wine. The polymers removal capacity was checked at three different resident times (2, 8 and 24 hours of contact time between the polymer and the sample), showing no differences in the percentage of FB1 and FB2 removal. Then, different polymer concentrations (1, 5 and 10 mg mL-1) were tested in model solution with and without phenolics (i.e. gallic acid and 4-methylcatechol).