Expanding the applicability domain of QSPRs for predicting water solubility and vapor pressure of PFAS
Anita Sosnowska, Michalina Mudlaff, Leonid Gorb, Natalia Buławska, Szymon Zdybel, Martine Bakker, Willie J.G.M. Peijnenburg, Tomasz Puzyn
Topics & Concepts
Quantitative structure–activity relationshipApplicability domainVapor pressureQuantum chemicalSolubilityMolecular descriptorTest setExperimental dataSet (abstract data type)Domain (mathematical analysis)Work (physics)Computer scienceFactorial experimentData miningBiological systemChemistryMachine learningThermodynamicsMathematicsStatisticsOrganic chemistryMoleculePhysicsProgramming languageBiologyMathematical analysisPer- and polyfluoroalkyl substances researchToxic Organic Pollutants ImpactEffects and risks of endocrine disrupting chemicals