PUBLICATIONS OF QSAR RESEARCH UNIT IN ENVIRONMENTAL CHEMISTRY

AND ECOTOXICOLOGY (1995-2016)

2016 (7+1 book)

P.Gramatica

Modelli QSAR e applicazioni per la Green Chemistry

La Chimica e l’Industria, 2016, 5, 52-54.

A. Sangion and P.Gramatica

Ecotoxicity interspecies QAAR models from Daphnia toxicity of pharmaceuticals and personal care

products

SAR QSAR Environ Res, 2016, 27 (10),781-798.DOI: 10.1080/1062936X.2016.1233139 [IF:1,897] Presented at the 17th International Conference on QSAR in Environmental and Health Sciences (QSAR 2016), 13–17 June 2016, Miami Beach, FL, USA.

A.Sangion and P. Gramatica

Hazard of pharmaceuticals for aquatic environment: Prioritization by structural approaches and prediction of ecotoxicity Environ Int. 2016, 95, 131-143. DOI: 10.1016/j.envint.2016.08.008 [IF:5.929]

Paola Gramatica and Alessandro Sangion

A historical excursus on the statistical validation parameters for QSAR models: a clarification

concerning metrics and terminology

J Chem Inf Mod 2016, 56 (6), 1127-31; DOI: 10.1021/acs.jcim.6b00088

Inviato 18 feb 16 ok accettato Maggio, online giugno

Paola Gramatica

Prioritization of chemicals based on chemoinformatic analysis in Handbook of Computational

Chemistry, 2016, Vol 5, 1-33 Editors. Jerzy Leszczynski Tomasz Puzyn

Springer Science, Springer Netherlands , inviato 15gen 16, online 15 april 16

DOI: 10.1007/978-94-007-6169-8_58-1

Alessandro Sangion, Paola Gramatica

PBT assessment and prioritization of Contaminants of Emerging Concern: Pharmaceuticals

Environ. Res. 2016, 147, 297-306. DOI: dx.doi.org/10.1016/j.envres.2016.02.021 [IF: 3.088]

17 dic 2015, revised gen 16, accettato feb May 2016,

Paola Gramatica, Stefano Cassani and Alessandro Sangion

Aquatic Ecotoxicity of Personal Care Products: QSAR models and ranking for prioritization and safer

alternatives’ design

Green Chem, 2016, 18 (16), 4315-4572. DOI: 10.1039/c5gc02818c [IF.8.506]

Inviato a Green Chem, special Issue, Molecular Design for Reduced Toxicity, nov 2015, accettato gen-

feb16. online Feb 2016 COVER.

Paola Gramatica, Stefano Cassani and Alessandro Sangion

Are some “safer alternatives” hazardous as PBTs? The case study of new flame retardants

Journal of Hazardous Materials 306 (2016) 237–246

http://dx.doi.org/10.1016/j.jhazmat.2015.12.017

2015 (5)

Stefano Cassani and Paola Gramatica

Identification of potential PBT behavior of Personal Care Products by structural approaches,

Sustainable Chemistry and Pharmacy, 2015, 1, 19-27. http://dx.doi.org/10.1016/j.scp.2015.10.002

Jiazhong Li, Fang Bai, Huanxiang Liu, Paola Gramatica

Ligand Efficiency Outperforms pIC50 both on 2D MLR and 3D CoMFA Models – A Case Study on

AR Antagonists,

Chemical Biology & Drug Design, 2015, 86, 1501-1517 DOI: 10.1111/cbdd.12619

"MODELING READY BIODEGRADABILITY OF FRAGRANCE MATERIALS" by Ceriani, Lidia; Papa,

Ester; Kovarich, Simona; Boethling, Robert; Gramatica, Paola (ETCJ-Oct-14-

00789.R1), Env Tox Chem SETAC 02/2015; DOI: 10.1002/etc.2926 Volume: 34 Issue: 6 Pages:

1224-1231 Published: JUN 2015 (IF: 3.225) 2.763

Yuwei Wang · Fang Bai · Hong Cao · Jiazhong Li · Huanxiang Liu · Paola Gramatica ·

A Combined Quantitative Structure-Activity Relationship Research of Quinolinone

Derivatives as Androgen Receptor Antagonists

Combinatorial chemistry & high throughput screening 08/2015; 18(9, 834-845.

DOI:10.2174/1386207318666150831125750 · (1.22 Impact Factor)

Paola Gramatica, Stefano Cassani and Alessandro Sangion

PBT Assessment and Prioritization by PBT Index and Consensus Modeling: Comparison of

Screening Results from Structural Models,

Environ Intern. 01/2015; 77C:25-34. [IF: 5,559] DOI: 10.1016/j.envint.2014.12.012 . [IF 5.929]

2014 (7)

Artem Cherkasov, Eugene N. Muratov, Denis Fourches, Alexandre Varnek, Igor I. Baskin, Mark

Cronin, John Dearden, Paola Gramatica, Yvonne C. Martin , Roberto Todeschini , Viviana Consonni ,

Victor E. Kuz’min , Richard Cramer , Romualdo Benigni , Chihae Yang , James Rathman , Lothar

Terfloth Johann Gasteiger Ann Richard , and Alexander Tropsha *

QSAR Modeling: Where Have You Been? Where Are You Going To?

JOURNAL OF MEDICINAL CHEMISTRY Volume: 57 Issue: 12 Pages: 4977-5010 Published:

JUN 26 2014 (IF:5.447) IF 5.589

Vijay H. Masand, Devidas T. Mahajan, Paola Gramatica, James Barlow, Tautomerism and

multiple modelling enhance the efficacy of QSAR: antimalarial activity of phosphoramidate

and phosphorothioamidate analogues of amiprophos methyl, Med Chem Res 23( 11) 2014,

Pages: 4825-4835 online June 14 DOI 10.1007/s00044-014-1043-8 (IF: 1,402)

Paola Gramatica

External Evaluation of QSAR Models, in Addition to Cross-Validation: Verification of Predictive

Capability on Totally New Chemicals (letter to Editor), Molecular Informatics, 2014, 33, 311-

314. (IF: 1,647)

Paola Gramatica*, Stefano Cassani and Nicola Chirico,

QSARINS-Chem: Insubria Datasets and New QSAR/QSPR Models for Environmental Pollutants

in QSARINS

J. Comput Chem (Software News and Updates) 2014, 35, 1036–1044. DOI: 10.1002/jcc.23576

[IF 3.589] 3.648

Brandmaier, Stefan; Peijnenburg, Willie; Durjava, Mojca K; Kolar, Boris; Gramatica, Paola;

Papa, Ester; Bhhatarai, Barun; Kovarich, Simona; Cassani, Stefano; Roy, Partha Pratim;

Rahmberg, Magnus; Oberg, Tomas; Jeliazkova, Nina; Golsteijn, Laura; Comber, Mike;

Charochkina, Larisa; Novotarskyi, Sergii; Sushko, Iurii; Abdelaziz, Ahmed; D'Onofrio, Elisa;

Kunwar, Prakash; Ruggiu, Fiorella; Tetko, Igor V

The QSPR-THESAURUS: the online platform of the CADASTER project.

Alternatives to laboratory animals : ATLA , 2014, 42, 13-24 (IF: 1,592)

Shao, Y., Liu, J., Wang, M., Shi, L., Yao, X., Gramatica, P.,

Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of

compounds by using different modeling methods,

Atmospheric Environment, 2014, 88, 212-218. doi: 10.1016/j.atmosenv.2013.12.018. [IF: 3.281]

3.459

Ester Papa*, Leon van derWal, Jon A. Arnot, Paola Gramatica

Metabolic biotransformation half-lives in fish: QSAR modeling and consensus analysis,

Science of the Total Environment, 2014, 470–471, 1040–1046. [IF 4.099] 3.976

doi: 10.1016/j.scitotenv.2013.10.068.

2013 (6+ 1 capitolo libro)

JZ Li, JJ He, BL Lei, HX Liu, P Gramatica

The influence of molecular lowest-energy conformation on the quality of the subsequent

quantitative structure-activity relationship models

Journal of Computational Science & Engineering 9, 326-355, 2013

Paola Gramatica*, Nicola Chirico, Ester Papa, Stefano Cassani and Simona Kovarich

QSARINS: A new software for the development, analysis and validation of QSAR MLR models,

J. Comput Chem (Software News and Updates), 2013, 34, 2121-2132, DOI: 10.1002/jcc.23361

[IF 3.589]

Stefano Cassani, Simona Kovarich, Ester Papa, Partha Pratim Roy, Leon van der Wal

Paola Gramatica*

Daphnia and fish toxicity of (benzo)triazoles: validated QSAR models, and interspecies

quantitative activity-activity modelling, J. Haz. Mat, 2013, 258-259, 50-60 [IF:4.529] 4.836

doi: 10.1016/j.jhazmat.2013.04.025.

Li, J, Li, S. ; Bai, C.; Liu, HX; Gramatica, P

Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and

3D QSAR analysis, J. Mol. Graph Mod. , 2013 , 44 , 266-277 DOI: 10.1016/j.jmgm.2013.07.004

[IF: 1,722]

Ester Papa*, Simona Kovarich, Paola Gramatica

QSAR prediction of the competitive interaction of emerging halogenated contaminants with

human transthyretin, SAR QSAR Environ Res., 2013, 24 ( 4 ) 599-615 (IF: 1,596)

DOI:10.1080/1062936X.2013.773374,

Stefano Cassani, Simona Kovarich, Ester Papa, Partha Pratim Roy, Magnus Rahmber, Sara

Nilsson, Ullrika Sahlin, Nina Jeliazkova, Nikolay Kochev, Ognyan Pukalov, Igor Tetko, Stefan

Brandmaier, Mojca Kos Durjava, Boris Kolar, Willie Peijnenburg, Paola Gramatica*

Evaluation of CADASTER QSAR models for aquatic toxicity of (benzo-)triazoles and

prioritization by consensus., ATLA, 2013, 41, 49-64. (IF: 1.592)

Jiazhong Li*, Huanxiang Liu, Xin Huo, Paola Gramatica

Structure-Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds

Following Different Decomposition Mechanisms, Mol. Inf. 2013, (32), 193-202 [IF 1,647]

DOI: 10.1002/minf.201200089

Paola Gramatica

On the development and validation of QSAR models. Chapter 21 In Computational Toxicology:

Vol. II (Methods in Molecular Biology, vol 930), Brad Reisfeld and Arthur N. Mayeno (eds.),

, Springer Science+Business Media, LLC, New York, USA, 2013, 499-526.

DOI 10.1007/978-1-62703-059-5_21

2012 (3 + 1 cap libro)

Gramatica P*., Cassani S., Roy P.P., Kovarich S., Yap C. W., Papa E. (2012). QSAR Modelling

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. DOI: 10.1002/minf.201200075 (IF : 1,647)

Nicola Chirico and Paola Gramatica*

Real External Predictivity of QSAR Models. Part 2. New inter-comparable thresholds for

different validation criteria and the need for scatter plot inspection

J. Chem. inf. Model., 2012, 52 (8), pp 2044–2058 [IF.4.304] DOI: 10.1021/ci300084j (IF: 3.738)

Paola Gramatica.

Modeling Chemicals in the Environment In Drug Design Strategies- Quantitative Approaches,

D.J.Livingstone and A.M.Davies Eds., RSC Pub. 2012, 458-478.

Simona Kovarich, Ester Papa*, Jiazhong Li, Paola Gramatica,

QSAR classification models for the screening of the Endocrine Disrupting activity of

perfluorinated compounds, SAR QSAR Environ Res., 2012,23, 207-220. DOI:

10.1080/1062936X.2012.657235 [IF 1,596]

2011 (9)

Nicola Chirico and Paola Gramatica*

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different

Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

J. Chem. Inf. Model., 2011, 51 (9), pp 2320–2335 DOI:10.1021/ci200211n [IF.3,738]

Barun Bhhatarai, Paola Gramatica*

Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic

Partitioning of Perfluorinated Chemicals

Environ. Sci. Technol., 2011, 45(19), 8120-8128, ASAP2010

DOI: 10.1021/es101181g [IF: 4.630] 4.827 5,330

Xing Huo, Jiazhong Li and Paola Gramatica,

Quantitative Structure-Activity Relationship Analysis of a Novel Series of Chemicals

Antagonizing WT and MT AR

Chemom Intell. Lab. Syst., 2011, 107, 283–289 [IF: 2.111] 2.321

Partha Pratim Roy, Simona Kovarich, Paola Gramatica*

QSAR model reproducibility and applicability: a case study of rate constants of hydroxy radical

reaction models applied to Polybrominated Diphenyl Ethers and (Benzo-)Triazoles

Journal of Computational Chemistry, 2011, 32, 2386-2396. DOI: 10.1002/jcc.21820 [IF:3.529]

Simona Kovarich, Ester Papa*, Paola Gramatica

QSAR classification models for the prediction of endocrine disrupting activity of brominated

flame retardants,

J.Hazardous Materials, 2011,190 (1-3), 106-112, doi:10.1016/j.jhazmat.2011.03.008

4.144 3.723 [IF:4.529]

Papa, Ester*; Kovarich, Simona; Gramatica, Paola,

On the use of local and global QSARs for the prediction of Physico-Chemical Properties of

Polybrominated Diphenyl Ethers

Molecular informatics (proceedings EuroQSAR2010), 2011, 30 (2-3),. 232-240 [IF 1.647]

Bhhatarai, Barun; Teetz, Wolfram; Liu, Tao; Oberg, Tomas; Jeliazkova, Nina; Kochev, Nikolay;

Pukalov, Ognyan; Tetko, Igor; Kovarich, Simona; Papa, Ester; Gramatica, Paola*,

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated

Chemicals"

Molecular informatics (proceedings EuroQSAR2010), 2011, 30 (2-3),. 189-204 [IF 1,647]

Barun Bhhatarai, Paola Gramatica*

Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental

partitioning

Water Research, 2011, 45 (3) 1463-1471. DOI:10.1016/j.watres.2010.11.006

IF:4.355 4.546 4.655, [5.528]

Barun Bhhatarai, Paola Gramatica*

Oral LD50 Toxicity Modeling and Prediction of Per- and Polyfluorinated Chemicals on Rat and

Mouse,

Molecular Diversity, 2011, 15 (2) Pages 467-476. DOI: 10.1007/s11030-010-9268-z [IF:2.071]

2.861 (IF: 1,896)

2010 (12)

Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov,

Jiazhong Li, Paola Gramatica, Katja Hansen, Timon Schroeter, Klaus-Robert Müller, Lili Xi,

Huanxiang Liu, Xiaojun Yao, Tomas Öberg, Farhad Hormozdiari, Phuong Dao, Cenk Sahinalp,

Roberto Todeschini, Pavel Polishchuk, Anatoliy Artemenko, Victor Kuz’min, Todd M.

Martin, Douglas M. Young, Denis Fourches, Eugene Muratov, Alexander Tropsha, Igor

Baskin, Dragos Horvath, Gilles Marcou, Alexander Varnek, Volodymyr V. Prokopenko and Igor

V. Tetko,

Applicability domains for classification problems: benchmarking of

distance to models for AMES mutagenicity set,

J. Chem. Inf. Model., 2010, 50 (12), 2094–2111.DOI: 10.1021/ci100253r [IF: 3.882] 3.822

IF.4.304]

Jiazhong Li, Paola Gramatica*

QSAR classification of estrogen receptor binders and identification of pleiotropic EDCs,

SAR &QSAR in Environ Res, 2010, 21 (7), 657-669. doi:10.1080/1062936X.2010.528254

[IF:1.682] [IF 1,667]

Lili Xi, Jiazhong Li, Huanxiang Liu, Xiaojun Yao, Paola Gramatica

Prediction of Infinite-dilution activity coefficients of organic solutes in Ionic Liquids Using

Temperature-dependent Quantitative Structure-Property Relationship method,

Chem. Engineering J., 2010, 163, 195-201. doi:10.1016/j.cej.2010.07.023 [IF:2.816]

Gramatica P,Papa E, Luini M, Monti E, Gariboldi MB, Gabano E, Gaviglio L,Osella D

Antiproliferative Pt(IV) complexes: synthesis, biological activity, and quantitative structure-

activity relationship modelling

J. Biol. Inorg Chem. 2010, 15, 1157-1169. DOI 10.1007/s00775-010-0676-4, [IF: 3.415]

Barun Bhhatarai, Rajni Garg, Paola Gramatica,

Are mechanistic and statistical QSAR approaches really different? MLR studies on 158

cycloalkyl-pyranones,

Molecular Informatics, 2010, 29( 6-7) , 511-522 DOI: 10.1002/minf.201000011, [IF 2,338]

Beilei Lei, Yimeng Ma, Jiazhong Li, Huanxiang Liu, Xiaojun Yao, Paola Gramatica

Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by

local lazy regression method,

Atmospheric Environ, 2010, 44, 2954-2960 DOI: 10.1016/j.atmosenv.2010.05.021 [IF: 3.139]

Ester Papa*, Simona Kovarich, Paola Gramatica QSAR modeling and prediction of the endocrine disrupting potencies of brominated flame

retardants,

Chem Res. Toxicol, 2010, 23 (5), 946-954. DOI 10.1021/tx1000392 [IF: 3.740] 4.148, 3.667

Li Jazhong, Paola Gramatica*

Classification and Virtual Screening of Androgen Receptor Antagonists with Various Methods

and Consensus Approach,

J. Chem. Inf. Mod, 2010, 50 (5), 861–874. DOI 10.1021/ci100078u, [IF: 3.882] 3.822 IF.4.304]

Ester Papa, Paola Gramatica*,

QSPR as a support for the EU REACH regulation and rational design of environmentally safer

chemicals: PBT identification from molecular structure

Green Chemistry, 2010, 12, 836-843; DOI: 10.1039/b923843c [IF: 4.542] HOT Article IF:5.472

6.828, 8.02

Barun Bhhatarai, Paola Gramatica*

Per- and Poly-fluoro Toxicity (LC50 inhalation) Study in Rat and Mouse using QSAR Modeling.

Chem. Res. Toxicol., 2010 23(3), 528-539, 2010, DOI: 10.1021/tx900252h [IF: 3.740] 4.148

3.667

Jiazhong Li, Shuyan Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Paola Gramatica

A new strategy to improve the predictive ability of the local lazy regression and its application to

the QSAR study of melanin-concentrating hormone receptor 1 antagonists

J. Comput. Chem. 2010, 31( 5), 973-985, , DOI 10.1002/jcc.21383 [IF: 3.769] 4.05[IF 3.835]

Jiazhong Li, Paola Gramatica*

The importance of molecular structures, endpoints' values and predictivity parameters in QSAR

research - QSAR analysis of a series of estrogen receptor binders",

Molecular Diversity, 2010, 14, 687–696; DOI: 10.1007/s11030-009-9220-2 [IF:2.071] 3.721

2.861

2009 (4 + 2 cap libri)

Paola Gramatica

Introduction to the need of Alternative Methods in REACH

La Chimica e l’Industria, 2009, 10, 132-137

Ester Papa*, Mara Luini and Paola Gramatica

QSAR modelling of oral acute toxicity and cytotoxic activity of fragrance materials in rodents

SAR QSAR Environ Res., 2009, 20 (7–8), 767–779. [IF:2.238] [IF 1,667]

H. Liu, X. Yao and P. Gramatica*

The Applications of Machine Learning Algorithms in the Modeling of Estrogen-like Chemicals

Comb. Chem. & H. T S..(special issue on "Machine learning for virtual screening")

2009, 12 (5) 490-496. (IF:2.344) [1.747]

Ester Papa*, Simona Kovarich and Paola Gramatica

Development, Validation and Inspection of the Applicability Domain of QSPR Models for

physico-chemical properties of Polybrominated DiphenylEthers

QSAR and Combinatorial Science, Volume: 28 Issue: 8 Pages: 790-796, 2009. (IF: 3.0)

DOI: 10.1002/qsar.200860183

R. Todeschini, V. Consonni, and P. Gramatica

Chemometrics in QSAR.

In: Brown S, Tauler R, Walczak R (eds.) Comprehensive Chemometrics, volume 4, pp. 129-172

Oxford: Elsevier. 2009

P. Gramatica

Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of

the Environmental Behaviour of Organic Pollutants, Chapter 12 in Recent Advances in QSAR

Studies , Tomasz Puzyn - Jerzy Leszczynski - Mark T.D. Cronin Eds., (Challenges and Advances

in Computational Chemistry and Physics), Springer-Verlag New York Inc, Nov. 2009.

2008 (8)

Paola Gramatica

QSAR e la nuova normativa europea REACH

La Chimica e l’Industria, 2008, 7, 130-133.

Ester Papa and Paola Gramatica*

Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals.

SAR QSAR Environ Res. 2008 Oct;19(7-8):655-68 [IF: 1.63] [IF 1,667]

Jiazhong Lia, Beilei Lei

a, Huanxiang Liu

a, Shuyan Li

a, Xiaojun Yao

a*, Mancang Liu

a, Paola

Gramaticab

QSAR Study of Malonyl-CoA Decarboxylase Inhibitors Using GA-MLR and A New Strategy of

Consensus Modeling

Journal of Computational Chemistry,2008, 29, 2636-2647 [IF: 4.893] DOI 10.1002/jcc.21002[IF 3.835]

Ester Papa, Paola Gramatica

Screening of POPs by QSPR classification models: a comparative study

J.Mol. Graph. Model 2008, 27(1), 59-65 [IF:2.371] 2.325

Ester Papa , Pamela Pilutti, and Paola Gramatica*

Prediction of PAH mutagenicity in human cells by QSAR classification

SAR QSAR Environ. Res., 2008 Jan;19(1):115-27. [IF: 1.63] [IF 1,667]

Hao Zhu, Alexander Tropsha, Denis Fourches, Alexandre Varnek, Ester Papa, Paola Gramatica,

Tomas Öberg, Phuong Dao, Artem Cherkasov and Igor V. Tetko.

Combinational QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

J.Chem.Inf.Model, 2008; 48(4); 766-784. (IF: 3.882) IF.4.304]

Simone Bastianoni , Federico M. Pulselli, Silvia Focardi, Elisa B.P. Tiezzi, Paola Gramatica,

Correlations and complementarities in data and methods through Principal Components Analysis

(PCA) applied to the results of the SPIn-Eco project J. Environ. Manag., 2008, 86, 419-426. (IF:

1.477)

Huanxiang Liu, Ester Papa, Paola Gramatica*

Evaluation and QSAR modeling on multiple endpoints of estrogen activity based on different

bioassays,

Chemosphere, 2008, 70, 1889-1897. doi:10.1016/j.chemosphere.2007.07.071

[IF:2.442 ]

Hao Zhu, Alexander Tropsha, Denis Fourches, Alexandre Varnek, Ester Papa, Paola Gramatica,

Tomas Oeberg, Phuong Dao, Artem Cherkasov, Igor V. Tetko

ChemInform Abstract: Combinatorial QSAR Modeling of Chemical Toxicants Tested Against

Tetrahymena pyriformis

ChemInform 01/2008; 39(29). DOI:10.1002/chin.200829207

2007 (10)

.

J. H. Kim, P. Gramatica, M. G. Kim, D. Kim and P. G. Tratnyek

QSAR modeling of water quality indices of alkylphenol pollutants

SAR QSAR Environ. Res., 2007, 18 (7-8), 729-743.

(IF:1.63)

Paola Gramatica

Principles of QSAR models validation: internal and external

QSAR Comb.Sci. 2007, 26(5), 694-701. 131 citations at 12/2010, 307 at 6/2013, 519 at 4/14

(IF:1.987) DOI: 10.1002/qsar.200610151

Paola Gramatica* and Ester Papa

Screening and ranking of POPs for Global Half-Life: a QSAR approach for prioritization

Environ. Sci. Technol., 2007, 41(8); 2833-2839.

(IF:4.04) 5,257

Huanxiang Liu, Ester Papa, John Walker, Paola Gramatica*

In silico Screening of Estrogen-Like Chemicals Based on Different Nonlinear Classification

Models

J.Mol. Graph. Model., 2007, 26, 135-144. (IF:2.371)

Huanxiang Liu and Paola Gramatica*

QSAR Study of Selective Ligands for the Thyroid Hormone Receptor beta

Bioorg. Med. Chem., 2007, 15 (15), 5251-5261, (IF:2.624) [IF: 3.075]

Paola Gramatica* , Elisa Giani, Ester Papa

Statistical external validation and consensus modeling: A QSPR case study for Koc prediction

J. Mol. Graph. Model., 2007, 25, 755-766. (IF:2.371) [IF:2.347] Most cited paper in Computer

Sci

Paola Gramatica*, Pamela Pilutti, Ester Papa

Approaches for externally validated QSAR modeling of Nitrated Polycyclic Aromatic

Hydrocarbon mutagenicity

SAR QSAR Environ. Res., 2007,18 , 169-178. (IF: 1.63)

Ester Papa*, John Dearden, Paola Gramatica

Linear QSAR regression models for the prediction of bioconcentration factors by

physicochemical properties and structural theoretical molecular descriptors

Chemosphere, 2007, 67, 351-358. (IF: 2.442)

Ester Papa, Jerker Fick, Richard Lindberg, Magnus Johansson, Paola Gramatica, Patrik

L. Andersson

Multivariate chemical mapping of antibiotics and identification of structurally representative

Substances

Environ. Sci. Technol., 2007, 41, 1653-1661. (IF: 4.04)

Paola Gramatica*, Ester Papa, Assunta Marrocchi, Lucio Minuti, Aldo Taticchi,

QSAR Modelling of PAH Mutagenicity by Classification Methods based on Holistic Theoretical

Molecular Descriptors

Ecotox. Environ. Safety, 2007, 66, 353-361. (IF :2)

2006 (7) + Cap Libro

Paola Gramatica

WHIM descriptors of shape

QSAR Comb. Sci., 2006, 25, 327-332. (IF:1.987)

Huanxiang Liu, Ester Papa, Paola Gramatica*

QSAR Prediction of Estrogen Activity for a Large Set of Diverse Chemicals under the Guidance

of OECD Principles

Chem. Res. Toxicol., 2006, 19, 1540-1548. (IF:3.162) 3.667

Paola Gramatica, Francesca Battaini, Elisa Giani, Ester Papa , Robert J.A. Jones, Damiano

Preatoni, Roberto M. Cenci

Analysis of mosses and soils for quantifying heavy metal concentrations in Sicily: a multivariate

and spatial analytical approach

Environ.Sci.Pollut. Res, 2006, 13, 28-36. (IF : 1.98)

Paola Gramatica, Francesca Battaini, Elisa Giani, Ester Papa, Robert J. A. Jones and Roberto M.

Cenci Multivariate Analysis of Heavy Metals Concentrations in Soils and Mosses of Two North-

Italy Regions Fresenius Environ. Bull., 2006, 15(8) 731-737 Sp. Iss.

M. Vracko, V. Bandelj, P. Barbieri, E. Benfenati , Q. Chaudhry , M. Cronin, J. Devillers, A.

Gallegos, G. Gini, P. Gramatica, C. Helma , P. Mazzatorta, D. Neagu, T. Netzeva, M. Pavan, G.

Patlewicz, M. Randic, I. Tsakovska, A. Worth

Validation of counter propagation neural network models for predictive toxicology according to

the OECD principles: a case study

SAR QSAR Environ. Res., 2006, 17, 265-284. (IF : 1.63)

S. Banfi, E. Caruso, L.Buccafurni, R. Murano, E. Monti, M. Gariboldi, E. Papa, P. Gramatica,

Comparison between 5,10,15,20-tetraaryl- and 5,15-diarylporphyrins as photosensitizers:

Synthesis, photodynamic activity, and quantitative structure-activity relationship modelling

J. Med. Chem. 2006, 49, 3293-3304. (IF: 5.115) DOI: 10.1021/jm050997m

Luca Nizzetto, Bruno Cerabolini, Kevin Jones, Ester Papa, Paola Gramatica, Antonio Di

Guardo

Accumulation of Persistent Organic Pollutants (POPs) in canopies of different forest types:

role of species composition and altitudinal-temperature gradient"

Environ. Sci. Technol., 2006, 40 (21): 6580-6586.(IF: 4.04)

Manuela Pavan, Viviana Consonni, Paola Gramatica, Roberto Todeschini.

New QSAR Modelling Approach Based on Ranking Models by Genetic Algorithms – Variable

Subset Selection (GA-VSS).

In “Partial Order in Chemistry and Environmental Sciences” (R. Brüggemann and L. Carlsen

Ed.), Chapter 3, p.181-217 - Springer-Verlag, 2006.

2005 (5)

Paola Gramatica* and Ester Papa

An update of the BCF QSAR model based on theoretical molecular descriptors

QSAR &Comb. Sci. 2005, 24, 953-960. (IF:1.987)

Ester Papa. Fulvio Villa, Paola Gramatica*

Statistically validated QSARs and theoretical descriptors for the modelling of the aquatic toxicity

of organic chemicals in Pimephales promelas (Fathead Minnow)

J. Chem. Inf. Model 2005, 45,1256-1266. (IF: 3,423)

Ester Papa, Francesca Battaini, Paola Gramatica*

Ranking of Esters’ Aquatic Toxicity modelled by QSAR

Chemosphere 2005, 58, 559-570. (2.442)

Paola Gramatica*, Pamela Pilutti, Ester Papa

Ranking of Phenols for Abiotic Oxidation in Aqueous Environment: a QSPR Approach

Annali di Chimica, 2005, 95, 199-209.

T. I. Netzeva, A. P. Worth, T. Aldenberg, R. Benigni, M. T.D.Cronin, P.Gramatica, J. S.

Jaworska, S.Kahn, G. Klopman, C. A. Marchant, G. Myatt, N. Nikolova-Jeliazkova, G. Y.

Patlewicz, R. Perkins,D.W. Roberts, T.W. Schultz, D. T. Stanton, J. J.M. van de Sandt,W. Tong,

G. Veith and C. Yang

Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure–

Activity Relationships

ATLA 2005, 33, 155–173.

2004 (7)

Paola Gramatica*, Pamela Pilutti, Ester Papa

Validated QSAR Prediction of OH Tropospheric degradability: splitting into training-test set and

consensus modeling

J.Chem. Inf. Comp.Sci.. 2004, 44, 1794-1802. 3.423

Paola Gramatica*, Pamela Pilutti, Ester Papa

A Tool for the Assessment of VOC Degradability by Tropospheric Oxidants Starting from

Chemical Structure

Atm. Environ. 2004, 38(36), 6167-6175. [IF: 3.139]

Paola Gramatica*, Ester Papa, Francesca Battaini

Ranking and classification of non-ionic organic pesticides for environmental distribution: a

QSAR approach

Int. J. Environ. Anal. Chem. 2004, 84, 65-74.

Paola Gramatica*, Francesca Battaini, Ester Papa

QSAR prediction of physico-chemical properties of esters

Fresenius Environ. Bull. 2004, 13, 1258-1262.

Ester Papa, Sara Castiglioni, Paola Gramatica, Victor Nikolayenko, Odil Kayumov, Davide

Calamari

Screening the leaching tendency of pesticides applied in the Amu Darya Basin (Uzbekistan)

Water Res. 2004, 38 (16), 3485-3494.

Paola Gramatica*, Ester Papa, Stefano Pozzi

Prediction of POP environmental Persistence and Long Range Transport by QSAR and

Chemometric Approaches

Fresenius Environ. Bull. 13, 2004, 1204-1209.

Thomas Backaus, Michael Faust, Martin Scholze, Paola Gramatica, Marco Vighi and L.Horst

Grimme

Joint Algal Toxicity of Phenylurea Herbicides is Equally predictable by Concentration Addition

and Independent Action

Environ. Toxicol. Chem. 2004, 23 (2), 258-264.

Reports:

Paola Gramatica (2004) QSARs for atmospheric degradation. In Anon. Evaluation of the Setubal

Principles for establishing the status of development and validation of (Q)SARs – Annex 2

ENV/JM/TG(2004)27/ANN, OECD, Paris. OECD Environment, Health and Safety Publication. http://appli1.oecd.org/olis/2004doc.nsf/linkto/env-jm-mono(2004)24

Paola Gramatica (2004) Evaluation of different statistical approaches to the validation of

Quantitative Structure-Activity Relationships–ECVAM, JRC, Ispra.

http://ecb.jrc.it/QSAR/ under QSARs/documents/public access

2003 (9)

Alexander Tropsha, Paola Gramatica, Vijay K. Gombar

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application

and Interpretation of QSPR Models, QSAR &Comb. Sci., 2003, 22, 69-77. 609 citations at

6/2013

Paola Gramatica and Ester Papa

QSAR Modeling of Bioconcentration Factor by Theoretical Molecular Descriptors

QSAR &Comb. Sci., 2003,, 22, 374-385.

Paola Gramatica, Pamela Pilutti,Ester Papa

QSAR Prediction of Ozone Tropospheric Degradation

QSAR &Comb. Sci., 2003, 22, 364-373.

Vighi, R. Altenburger, A. Arrhenius, T.Backaus, W.Bodeker, H.Blanck, F.Consolaro M.Faust,

A.Finizio, K.Froehner, P.Gramatica, L.H.Grimme, F.Gronvall, V.Hamer, M.Scholze and

H.Walter

Water quality objectives for mixtures of toxic chemicals: problems and perspectives.

Ecotox. Environ. Safety, 2003, 54, 139-150.

M.Faust, R. Altenburger, T. Backaus H. Blanck, W.Boedeker, P.Gramatica, V.Hamer,

M.Scholze, M.Vighi and L.H.Grimme

Joint algal toxicity of 16 dissimilarly acting chemicals is predictable by the concept of

independent action,

Aquatic Toxicol. 2003, 63, 43-63.

Paola Gramatica, Viviana Consonni, Manuela Pavan

Prediction of Aromatic Amines Mutagenicity from Theoretical Molecular Descriptors

SAR QSAR Environ. Res., 2003, 14, 237-250. [1.63]

Paola Gramatica, Pamela Pilutti and Ester Papa

Predicting the NO3 Tropospheric Degradability of Organic Pollutants by Theoretical Molecular

Descriptors

Atm. Environ., 2003, 37 (22) , 3115-3124. [3.139]

Lennart Eriksson, Joanna Jaworska, Andrew Worth, Mark Cronin, Robert M McDowell, Paola

Gramatica

Methods for reliability, uncertainty assessment, and applicability evaluations of regression based

and classification QSARs

Environ. Health Perspectives 2003, 111 (10), 1361-1375. 415 citations at 6/2013

Backhaus, T., Altenburger, R., Arrhenius, Å., Blanck, H., Faust, M., Finizio, A., Gramatica, P.,

Grothe, M., Junghans, M., Meyer, W., Pavan, M., Porspring, T., Scholze, M., Todeschini, R.,

Vighi, M., Walter, H.. and Grimme, L.H.

The BEAM-project: prediction and assessment of mixture toxicities in the aquatic environment.

Continental Shelf Research 2003, 23 (17-19):, 1757-1769.

2002 (7)

Paola Gramatica and Antonio Di Guardo

Screening of pesticides for environmental partitioning tendency

Chemosphere , 2002, 47, 947-956.

Paola Gramatica, Stefano Pozzi, Viviana Consonni, Antonio Di Guardo

Classification of environmental pollutants for global mobility potential

SAR QSAR Environ. Res., 2002, 13, 205-217.

Paola Gramatica, Angela Santagostino, Ezio Bolzacchini, Bruno Rindone

Atmospheric monitoring toxicology and QSAR modelling of nitrophenols

Fresenius Environ. Bull. 2002,11, 757-762.

Paola Gramatica , Angela Santagostino , Ezio Bolzacchini , Vito Librando, Marco Orlandi, Bruno

Rindone (2002). Analysis in air, toxicology and QSAR modeling with nitrophenols. In: Air

Pollution X, WIT Press, A. Brebbia, J. F. Martin-Duque eds, Southampton, U.K., pp 731-740.

Paola Gramatica, Pamela Pilutti , Ester Papa

Ranking of Volatile Organic Compounds for Tropospheric Degradability by Oxidants: a

QSPR Approach.

SAR QSAR Environ. Res., 2002, 13, 743-753. DOI: 10.1080/1062936021000043472 [1.63]

Viviana Consonni, Roberto Todeschini, Manuela Pavan, Paola Gramatica.

Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors.

2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies

J. Chem. Inf. Comput. Sci.; 2002; 42(3); 693-705. 3.882

Helge Walter, Federica Consolaro, Paola Gramatica, Martin Scholze, Rolf Altenburger

Mixture toxicity of priority pollutants at No Observed Effect Concentrations (NOECs)

Ecotoxicology, 2002, 11, 299-310.

2001 (6)

Paola Gramatica, Marco Vighi, Federica Consolaro, Roberto Todeschini, Antonio Finizio,

Michael Faust

QSAR approach for the selection of congeneric compounds with a similar toxicological mode of

action.

Chemosphere, 2001, 42, 873-883.

Included in the book: Molecular Modeling and Prediction of Bioactivity, Gundertofte, Klaus

(Edt)/ Jrgensen, Flemming Steen', 2000. Springer DAUM.

Paola Gramatica, Federica Consolaro, Stefano Pozzi

QSAR approach to POPs screening for atmospheric persistence.

Chemosphere, 2001, 43/4-7, 655-664.

Marco Vighi, Paola Gramatica, Federica Consolaro, Roberto Todeschini

QSAR and chemometric approaches for setting water quality objectives for dangerous chemicals.

Ecotox and Environ Safety, 2001, 49, 206-220.

Paola Gramatica

QSAR approach to the evaluation of chemicals

Chemistry Today 2001, 18-24.

T.Benincori, S.Mazzoli, F.Sannicolò, V.Consonni, P.Gramatica, R.Todeschini, G.Zotti

and G.Schiavon

Steric Control of Conductivity in Highly-conjugated Polythiophenes

Chem. Materials, 2001, 13 (5), 1665-1673.

M.Faust, R. Altenburger, T. Backaus, H. Blanck, W.Boedeker, P.Gramatica, V.Hamer,

M.Scholze, M.Vighi and L:H:Grimme

Predicting the joint algal toxicity of multi-component s-triazine mixtures at low-effect

concentrations of individual toxicants.

Aquatic Toxicol., 2001, 56, 13-32.

1998-2000 Interregno MI-VA

Paola Gramatica, Mauro Corradi, Viviana Consonni

Modelling and prediction of soil sorption coefficients of non-ionic organic

pesticides by different sets of molecular descriptors.

Chemosphere, 2000, 41 (5), 763-777.

Paola Gramatica, Viviana Consonni, Roberto Todeschini

QSAR Study of the Tropospheric Degradation of Organic Compounds

Chemosphere, 1999, 38, 1371-1378.

Paola Gramatica, Stefano Pozzi, Federica Consolaro, Roberto Todeschini

Study of the POP atmospheric mobility by QSAR approach

Organohalogen Compounds, 1999, 41, 399-404.

Paola Gramatica, Natalia Navas, Roberto Todeschini

Classification of organic solvents and modelling of their physico-chemical properties

by chemometric methods using different sets of molecular descriptors.

Trends Anal. Chem., 1999, 18, 461-471.

Paola Gramatica, Natalia Navas, Roberto Todeschini

3D-modelling and prediction by WHIM descriptors. Part 9. Chromatographic relative

retention time and physico-chemical properties of polychlorinated biphenyls (PCBs).

Chemom. Intell. Lab. Syst., 1998, 40, 53-63.

1995-1998 (At Milano-Bicocca University, Milano Chemometrics and QSAR Research Group)

R.Todeschini, P.Gramatica, M.Lasagni and R.Provenzani

Weighted Holistic Invariant Molecular descriptors. Part 2. Theory development and applications

on modeling physico-chemical properties of PolyAromatic Hydrocarbons (PAH). Chemom. Intell.

Lab. Syst. 27, 1995, 221-229.

R.Todeschini, M.Vighi, R.Provenzani, A.Finizio and P.Gramatica

Modeling and prediction by using WHIM descriptors in QSAR studies: toxicity of

heterogeneous chemicals on Daphnia magna. Chemosphere, 32, 1996, 1527-1545.

R.Todeschini, C.Bettiol, G.Giurin, P.Gramatica, P.Miana and E.Argese

Modeling and prediction by using WHIM descriptors in QSAR studies: submithocondrial

particles (SMP) as toxicity biosensors of chlorophenols. Chemosphere, 33, 1996, 71-79.

R.Todeschini and P.Gramatica

3D-modelling and prediction by WHIM descriptors. Part 5. Theory development and

chemical meaning of the WHIM descriptors. Quant.Struct.-Act.Relat., 16, 1997, 113-119.

R.Todeschini and P.Gramatica

3D-modelling and prediction by WHIM descriptors. Part 6. Applications of WHIM

descriptors in QSAR studies. Quant.Struct.-Act.Relat., 16, 1997, 120-125.

R.Todeschini and P.Gramatica

The WHIM theory: New 3D-molecular descriptors for QSAR in environmental

modelling. SAR QSAR Environ. Res., 7, 1997, 89-115.

C.Chiorboli, P.Gramatica, R.Piazza, A.Pino and R.Todeschini

3D-modelling and prediction by WHIM descriptors. Part 7. Physico-chemical properties

of haloaromatics: comparison between WHIM and topological descriptors.

SAR QSAR Environ. Res., 7, 1997, 133-150.

R.Todeschini, M.Vighi, A.Finizio and P.Gramatica

3D-modelling and prediction by WHIM descriptors. Part 8. Toxicity and physico-

chemical properties of environmental priority chemicals by 2D-TI and 3D-WHIM

descriptors. SAR QSAR Environ. Res., 7, 1997, 173-193.

R.Todeschini and P.Gramatica

New 3D-molecular descriptors: the WHIM theory and QSAR applications.

In 3D-QSAR in Drug Design, Vol.2 (Ed.H.Kubinyi, G.Folkers and Y.C.Martin),

KLUWER/ESCOM, 1998, 355-380.

R.Todeschini, V.Consonni, D.Galvagni and P.Gramatica

A new molecular structure representation: Spectral Weighted Molecular (SWM

signals for studies of Molecular Similarity). Quimica Analitica, 1999, 18, 41-47.

E.Bolzacchini, V.Consonni, P.Gramatica, S.Meinardi, M.Orlandi, B.Rindone and

R.Todeschini

Toward an in vitro Test for the Diagnosis of Allergy to Penicillins. Synthesis,

Characterization and use of B-lactam and B-Lactam Metabolite Poly-L-Lysines which

Recognize Human IgE Antibodies. Bioconjugate Chemistry, 1999, 10, 332-337.