Various aspects associated with the use of the TRC-QSPR method (Shacham et al., Ind. Eng. Chem. Res. 49, 900-912, 2010, Ref. [1]) for the prediction of vapor pressure are investigated using a test set of 12 compounds from the nalkane series. This test set is used to check the consistency of the parameter values of the Wagner and Riedel equations and the resulting vapor pressure values in the fu...

Aqueous solubility of a drug/drug candidate is essential data in drug discovery, and an in silico method for predicting the aqueous solubility of drug candidates provides a valuable tool to speed up the process of drug discovery and development. This paper describes a simple quantitative structure property relationship (QSPR) model for predicting the aqueous solubility of drugs which is validat...

in this paper, a novel topological index, named m-index, is introduced based on expanded form of the wiener matrix. for constructing this index the atomic characteristics and the interaction of the vertices in a molecule are taken into account. the usefulness of the m-index is demonstrated by several qspr/qsar models for different physico-chemical properties and biological activities of a large...

In this article, at first, a quantitative structure–property relationship (QSPR) model for estimation of the normal boiling point of liquid amines is developed. QSPR study based multiple linear regression was applied to predict the boiling points of primary, secondary and tertiary amines. The geometry of all amines was optimized by the semi-empirical method AM1 and used to calculate different t...

Quantitative structure-property relationship (QSPR) for estimating the adsorption of aliphatic alcohols onto activated carbon were developed using substructural molecular fragments (SMF) method. The adsorption capacity of activated carbon (gr/100grC) for 150 aliphatic alcohols onto activated carbon (AC) is studied under equilibrium conditions. Forward and backwards stepwise regression variable ...

The Molecular Operating Environment software (MOE) is used to construct a series of benzoxazine monomers for which a variety of parameters relating to the structures (e.g. water accessible surface area, negative van der Waals surface area, hydrophobic volume and the sum of atomic polarizabilities, etc.) are obtained and quantitative structure property relationships (QSPR) models are formulated....

A thermochemical investigation of singlet dication (bipolaron) structures in a set of 3-methyl-thiophene oligomers (up to the length of 24-mers) was carried out. Equlibrium structures and heats of formation were calculated with the semiempirical quantum chemical method RHF/PM3 for the doubly oxidized forms. All-cisoid planar structural variants of the form An1Qn2An3 were considered, where A and...

A quantitative structure-property relationship (QSPR) analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP), n-octanol-water partition coefficient (lg P(OW)), water solubility (lg W) and the chromatographic retention indices (RI) on different polar stationary phases. In order to investigate the quantitative structure-property relationship ...

We describe a family of kernels over untyped and typed Prolog ground terms and show that they can be applied for learning in structured domains, presenting experimental results in a QSPR task.

although extensive experimental work has been carried out during the last several years, experimental reaction rate constants are available only for hundreds of compounds. therefore, it is useful to develop a theoretical prediction method, which can be used to obtain estimates of the necessary kinetic parameters. one of the most successful approaches to predict chemical properties starting only...