QSPR versus fragment-based methods to predict octanol-air partition coefficients: Revisiting a recent comparison of both approaches
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چکیده
منابع مشابه
The Fragment Constant Method for Predicting Octanol–Air Partition Coefficients of Persistent Organic Pollutants at Different Temperatures
The octanol–air partition coefficient KOA is a key physicochemical parameter for describing the partition of organic pollutants between air and environmental organic phases. Experimental determination of KOA is costly and time consuming, and sometimes restricted by lack of sufficiently pure chemicals. There is a need to develop a simple but accurate method to estimate KOA. In the present study,...
متن کاملQSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients
The vapor pressures and the aqueous solubilities of 411 compounds with a large structural diversity were investigated using a quantitative structure-property relationship (QSPR) approach. A five-descriptor equation with the squared correlation coefficient (R2) of 0.949 for vapor pressure and a six-descriptor equation with R2 of 0.879 for aqueous solubility were obtained. All descriptors were de...
متن کاملEstimating Octanol / Water Partition Coefficients by Order Preserving Mappings
Douglas Jay Klein and other researchers have seen that there is a great potential in applying partial order in the field of QSAR. The basic idea is to deduce from order relations among chemicals, properties of the ordered chemicals. Despite the satisfactory results found by Klein’s methods, we think it is worth exploring another feature of the poset of chemicals used in Klein’s approaches, name...
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Peptides are of great therapeutic potential as vaccines and drugs. Knowledge of physicochemical descriptors, including the partition coefficient P (commonly expressed in logarithm form: logP), is useful for screening out unsuitable molecules and also for the development of predictive Quantitative Structure-Activity Relationships (QSARs). In this paper we develop a new approach to the prediction...
متن کاملQSPR study on the octanol/air partition coefficient of polybrominated diphenyl ethers by using molecular distance-edge vector index
BACKGROUND The quantitative structure property relationship (QSPR) for octanol/air partition coefficient (K OA) of polybrominated diphenyl ethers (PBDEs) was investigated. Molecular distance-edge vector (MDEV) index was used as the structural descriptor of PBDEs. The quantitative relationship between the MDEV index and the lgK OA of PBDEs was modeled by multivariate linear regression (MLR) and ...
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ژورنال
عنوان ژورنال: Chemosphere
سال: 2020
ISSN: 0045-6535
DOI: 10.1016/j.chemosphere.2019.125584