Classification of organic solvents and modelling of their physico-chemical properties by chemometric methods using different sets of molecular descriptors

Classification of Organic Solvents Revisited by Using the COSMO‐RS Approach

“…In the s-surface representation, green to yellow codes the weakly polar surfaces, blue Table 1. Gramaticas implemented version [31] of Chastrettes data set. [28] ID CAS Name ID CAS Name ID CAS Name Klamt suggested that the net composition of the surface of a molecule with respect to s is the only important variable for the statistical thermodynamics of local pair-wise surface interaction.…”

“…Gramatica et al implemented the original Chastrettes database and proposed a modified data of 153 organic solvents [31] that has been used for our classification (Table 1). Propylene glycol has been added to the dataset as it is used in the polymer solubilisation discussion.…”

“…For example, Gramatica et al have used a neural network to provide a Kohonen map of solvents based on Chastrettes classification. [31] However such approaches are still considered as "black boxes" and the use of a neural network requires a huge data set to be consistent.…”

QSAR and Chemometric Approaches for Setting Water Quality Objectives for Dangerous Chemicals

“…This classi"cation is more reliable for a complete evaluation of the hazard for the aquatic environment, but due to data availability, it can be applied only on 97 chemicals. For this analysis, the following seven variables were selected: MW, Balaban centric index (BAC), mean information content on distance in molecular graph (IDDM), eccentric connectivity index (CSI) (Bonchev, 1983); hydrophilicity factor (HY) (Gramatica et al, 1999), and E3m (directional WHIM describing atom density along the third axis).…”

Disseny d'immunosensors basats en format homogeni-heterogeni. Aplicació a la determinació de residus orgànics

“…Els solvents orgànics afecten tant a l'estabilitat de l'oligonucleòtid com a l'activitat de l'anticòs. Les conseqüències són canvis reversibles i irrevocables de conformació de l'anticòs, i modificacions en les energies lliures de les molècules [194].…”