University of Insubria, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, (Italy)

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Recent Submissions

Gramatica, P.; Pilutti, P.; Papa, E. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmos. Environ. 2003, 37, 3115–3124.

Published: Geven Piir, Sulev Sild (2017-05-24)

Abstract: The rate constant for the nighttime degradation of 114 heterogeneous organic compounds, through reaction with nitrate radicals in the troposphere, is predicted here by quantitative structure–activity relationships modelling. The multiple linear regression approach is based on a variety of theoretical molecular descriptors, selected by the genetic algorithms-variable ...

EnvironFate Regression
Papa, E.; Pilutti, P.; Gramatica, P. Prediction of PAH mutagenicity in human cells by QSAR classification. SAR and QSAR in Environmental Research 2008, 19, 115–127.

Published: Geven Piir (2016-09-20)

Abstract: Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous pollutants of high environmental concern. The experimental data of a mutagenicity test on human B-lymphoblastoid cells (alternative to the Ames bacterial test) for a set of 70 oxo-, nitro- and unsubstituted PAHs, detected in particulate matter (PM), were modelled by Quantitative Structure-Activity ...

HumanHealth Classification
Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.

Published: Iiris Kahn (2016-09-05)

Abstract: The crucial importance of the three central OECD principles for quantitative structure-activity relationship (QSAR) model validation is highlighted in a case study of tropospheric degradation of volatile organic compounds (VOCs) by OH, applied to two CADASTER chemical classes (PBDEs and (benzo-)triazoles). The application of any QSAR model to chemicals without ...

EnvironFate Regression QMRF
Gramatica, P.; Cassani, S.; Roy, P. P.; Kovarich, S.; Yap, C. W.; Papa, E. QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae. Molecular Informatics 2012, 31, 817–835.

Published: Iiris Kahn (2016-08-29)

Abstract: A case study of toxicity of (benzo)triazoles ((B)TAZs) to the algae Pseudokirchneriella subcapitata is used to discuss some problems and solutions in QSAR modeling, particularly in the environmental context. The relevance of data curation (not only of experimental data, but also of chemical structures and input formats for the calculation of molecular descriptors), ...

EcoTox Regression
Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

Published: Iiris Kahn (2016-08-22)

Abstract: QSARINS (QSAR-INSUBRIA) is a new software for the development and validation of multiple linear regression Quantitative Structure-Activity Relationship (QSAR) models by Ordinary Least Squares method and Genetic Algorithm for variable selection. This program is mainly focused on the external validation of QSAR models. Various tools for explorative analysis of ...

Regression QMRF
Papa, E.; Gramatica, P. QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure. Green Chem. 2010, 12, 836-843.

Published: Iiris Kahn (2016-08-18)

Abstract: The chemicals that are jointly Persistent, Bioaccumulative and Toxic (PBT) are substances of very high concern (SVHC) and subject to an authorization step in the new European REACH regulation, which includes plans for safer substitutions of recognized hazardous compounds. The limited availability of experimental data necessary for the hazard/risk assessment ...

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
Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Published: Geven Piir (2016-02-26)

Abstract: A database of environmentally hazardous chemicals, collected and modeled by QSAR by the Insubria group, is included in the updated version of QSARINS, software recently proposed for the development and validation of QSAR models by the genetic algorithm-ordinary least squares method. In this version, a module, named QSARINS-Chem, includes several datasets of ...

PhysChem EnvironFate EcoTox HumanHealth Regression QMRF
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
Papa, E.; Gramatica, P. Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals. SAR QSAR Environ. Res. 2008, 19, 655–668.

Published: Iiris Kahn (2015-10-17)

Abstract: The troposphere is the principal recipient of volatile organic chemicals (VOCs) of both anthropogenic and biogenic origin. The persistence of these compounds in the troposphere is an important factor for the evaluation of their fate, and the possible negative effects to the environment and human health. In this study, the tropospheric lifetime of 166 VOCs, in ...

EnvironFate Regression
Gramatica, P.; Pilutti, P.; Papa, E. Approaches for externally validated QSAR modelling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity. SAR QSAR Environ. Res. 2007, 18, 169–178.

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

Abstract: Nitrated Polycyclic Aromatic Hydrocarbons (nitro-PAHs), ubiquitous environmental pollutants, are recognized mutagens and carcinogens. A set of mutagenicity data (TA100) for 48 nitro-PAHs was modeled by the Quantitative Structure-Activity Relationships (QSAR) regression method, and OECD principles for QSAR model validation were applied. The proposed Multiple ...

HumanHealth 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
Papa, E.; Kovarich, S.; Gramatica, P. Development, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers. QSAR Comb. Sci. 2009, 28, 790–796.

Published: Geven Piir (2015-04-01)

Abstract: Polybrominated diphenyl ethers (PBDEs) are a group of brominated flame retardants (BFRs), which were widely used in a variety of consumer products. Because of evidences of toxicity effects on different organisms and humans, as well as the ubiquitary profile of these compounds, PBDEs are considered an emerging group of toxic and persistent organic pollutants. ...

PhysChem Regression
Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Published: Iiris Kahn (2015-01-27)

Abstract: The soil sorption partition coefficient (log Koc) of a heterogeneous set of 643 organic non-ionic compounds, with a range of more than 6 log units, is predicted by a statistically validated QSAR modeling approach. The applied multiple linear regression (ordinary least squares, OLS) is based on a variety of theoretical molecular descriptors selected by the ...

EnvironFate Regression QMRF
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
Liu, H.; Papa, E.; Gramatica, P. QSAR Prediction of Estrogen Activity for a Large Set of Diverse Chemicals under the Guidance of OECD Principles. Chem. Res. Toxicol. 2006, 19, 11, 1540–1548.

Published: Iiris Kahn (2014-11-08)

Abstract: A large number of environmental chemicals, known as endocrine-disrupting chemicals, are suspected of disrupting endocrine functions by mimicking or antagonizing natural hormones and such chemicals may pose a serious threat to the health of humans and wildlife. They are thought to act through a variety of mechanisms, mainly estrogen-receptor-mediated mechanisms ...

HumanHealth Regression
Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 5, 1256–1266.

Published: Iiris Kahn (2014-04-08)

Abstract: The use of Quantitative Structure?Activity Relationships in assessing the potential negative effects of chemicals plays an important role in ecotoxicology. (LC50)96h in Pimephales promelas (Duluth database) is widely modeled as an aquatic toxicity end-point. The object of this study was to compare different molecular descriptors in the development of new ...

EcoTox Regression QMRF
Gramatica, P.; Papa, E. Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure. Environ. Sci. Technol. 2007, 41, 8, 2833–2839.

Published: Iiris Kahn (2014-04-07)

Abstract: Persistence in the environment is an important criterion in prioritizing hazardous chemicals and in identifying new persistent organic pollutants (POPs). Degradation half-life in various compartments is among the more commonly used criteria for studying environmental persistence, but the limited availability of experimental data or reliable estimates is a ...

Regression QMRF
Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR Comb. Sci. 2005, 24, 8, 935–960.

Published: Iiris Kahn (2014-02-27)

Abstract: An inspection of an already developed QSAR model is necessary to verify the reproducibility of the model itself, and its present applicability to new chemicals, if a version of calculation software for theoretical molecular descriptors is updated. A QSAR model for bioconcentration in fish, published by the authors and based on 5 molecular descriptors of different ...

EnvironFate Regression QMRF