Browsing by Descriptor calculation software "DRAGON 5"

Showing items 1-5 of 5

Bhhatarai, B.; Gramatica, P. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning. Water Res. 2011, 45, 3, 1463–1471.

Published: Geven Piir (2014-12-12)

Abstract: (Benzo)triazoles are distributed throughout the environment, mainly in water compartments, because of their wide use in industry where they are employed in pharmaceutical, agricultural and deicing products. They are hazardous chemicals that adversely affect humans and other non-target species, and are on the list of substances of very high concern (SVHC) in ...

PhysChem Regression
Bhhatarai, B.; Gramatica, P. Oral LD50 toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse. Mol. Diversity 2010, 15, 467–476.

Published: Alfonso T. Garcia-Sosa (2015-09-25)

Abstract: Quantitative structure-activity relationship (QSAR) analyses were performed using the LD 50 oral toxicity data of per- and polyfluorinated chemicals (PFCs) on rodents: rat and mouse. PFCs are studied under the EU project CADASTER which uses the available experimental data for prediction and prioritization of toxic chemicals for risk assessment by using the in ...

HumanHealth Regression
Bhhatarai, B.; Gramatica, P. Per- and Polyfluoro Toxicity (LC 50 Inhalation) Study in Rat and Mouse Using QSAR Modeling. Chem. Res. Toxicol. 2010, 23, 528–539.

Published: Alfonso T. Garcia-Sosa (2016-03-15)

Abstract: Fully or partially fluorinated compounds, known as per- and polyfluorinated chemicals are widely distributed in the environment and released because of their use in different household and industrial products. Few of these long chain per- and polyfluorinated chemicals are classified as emerging pollutants, and their environmental and toxicological effects ...

HumanHealth Regression
Bhhatarai, B.; Gramatica, P. Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals. Environ. Sci. Technol. 2011, 45, 8120–8128.

Published: Geven Piir (2016-02-01)

Abstract: The majority of perfluorinated chemicals (PFCs) are of increasing risk to biota and environment due to their physicochemical stability, wide transport in the environment and difficulty in biodegradation. It is necessary to identify and prioritize these harmful PFCs and to characterize their physicochemical properties that govern the solubility, distribution ...

PhysChem Regression
Narasimhan, B.; Ansari, A.M.; Singh, N.; Mourya, V.; Dhakee, A.S. A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. Chem. Pharm. Bull. 2006, 54, 1067–1071.

Published: Geven Piir (2015-04-01)

Abstract: A method consisting of quantitative structure–activity relationship (QSAR) (MLR) was developed to predict the hydrolytic rate constant of 37 benzoglycolamide ester prodrugs. The regression method was used as a calibration model for calculating the hydrolytic rate constant and investigating their linear characteristics. The QSAR study indicated the importance ...

PhysChem Regression

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