In this paper, quantitative–structure–toxicity–relationship (QSTR) models are developed for predicting the toxicity of halogen, sulfur and chlorinated aromatic compounds. Two sets of compounds, containing mainly halogen and sulfur inorganic compounds in the first set and chlorinated aromatic compounds in the second, are investigated for their toxicity level with the aid of the conceptual Densit...

Quantitative structure-property relationships on a large set of descriptors are developed for the melting points of a large set of monoand disubstituted benzenes (443 compounds). A correlation equation including nine descriptors (R2 ) 0.8373) is reported for the whole set of compounds, and six descriptor equations are given for the subsets of ortho-, meta-, and para-substituted compounds, respe...

Mixed-integer two-stage stochastic programs with fixed recourse matrix, random recourse costs, technology matrix, and right-hand sides are considered. Quantitative continuity properties of its optimal value and solution set are derived when the underlying probability distribution is perturbed with respect to an appropriate probability metric.

Activity-based transportation models have set the standard for modelling travel demand for the last decade. It seems common practice nowadays to collect the data to estimate these activity-based transportation models by means of activity diaries. This paper explores potential advantages and disadvantages that may occur in the collection of this type of data by means of a hand-held computer-assi...

Distance energy of a graph G is a recent energy-type invariants, defined as the absolute deviation of the eigenvalues of the distance matrix of G. It is a useful molecular descriptor in QSPR modelling, as demonstrated by Consonni and Todeschini in [MATCH Commun. Math. Comput. Chem. 60 (2008), 3–14]. We describe here the distance spectrum and energy of the join-based compositions of regular grap...

One of the most deeply rooted ideas in chemistry is that molecules which are similar should also behave in a similar way, that is, they should exhibit similar chemical and physical properties. This way of reasoning is at the origin of a large number of attempts to rationalize chemical observations, including the type theory developed in the first half of the XIX century, the concept of function...

Quantitative structure pharmacokinetic relationship (QSPKR) modeling can be used to predict the biliary clearance and percentage of dose eliminated in bile (PDb) in humans before clinical studies. Recently, a QSPKR model based on in-house compounds was derived using simple physicochemical descriptors to predict the PDb in rats (Drug Metab Dispos 38:422–430, 2010). Our objective was to evaluate ...

A novel quantitative structure-activity relationship model for para-substituted transand cistamoxifen derivatives is proposed, showing correlation with experimental activities. This model represents an improvement to the reported one.

2.1.Date of QMRF: 07.09.2009 2.2.QMRF author(s) and contact details: [1]Indrek Tulp Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [2]Tarmo Tamm Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [3]Gunnar Karelson Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [4]Dimitar Dobchev Molcod...