Simple method to calculate partition coefficient of migrant in food simulant/polymer system
type: Dataset
description: Food-packaging interactions are defined as an interplay between food, packaging and the environment, which produces an effect on the food and/or package. In this part, quantitative structure–property relationships (QSPR) were developed for calculating K values based on molecular descriptors. We developed a simple method for estimating partition coefficients of 44 systems (food/migrant/packaging) of diverse physical and chemical properties such as molecular weight, polarity, HLB and LUMO energy. The molecular descriptors were derived from quantum-chemical and constitutional descriptors. The correlation coefficient (R2) was 0.96 for 41 systems and 0.94 for validation of three systems.
issued: 2026-05-15T08:12:58.348905
language: en
modified: 2026-05-15T08:12:58.348910
contact point: Organization
  fn: CCSD
keyword: food-safety
keyword: infoeu-reposemanticsarticle
keyword: journal-articles
keyword: migrant
keyword: migration
keyword: qspr
keyword: spigprocengineering-sciences-physicschemical-and-process-engineering
landing page: 0260-8774

Simple method to calculate partition coefficient of migrant in food simulant/polymer system
type: Distribution
format: HTML
issued: 2026-05-15T08:12:58.352762
modified: 2026-05-15T08:12:58.330819
access URL: https://hal.science/hal-00077545

test_moissonnage_selune
type: Agent