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PUBLICATIONS
OF QSAR RESEARCH UNIT IN ENVIRONMENTAL
CHEMISTRY AND ECOTOXICOLOGY (1995-2007)
2007
Paola
Gramatica
Principles
of QSAR models validation: internal and
external
QSAR
Comb.Sci.
2007,
26(5), 694-701. DOI:
10.1002/qsar.20061015
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.
DOI:
10.1021/es061773
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.
DOI:10.1016/j.jmgm.2007.01.00
Huanxiang
Liu and Paola Gramatica
QSAR
Study of Selective Ligands for the
Thyroid Hormone Receptor beta
Bioorg.
Med.
Chem., 2007, 15
(15), 5251-5261, DOI:
10.1016/j.bmc.2007.05.016
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.
DOI:10.1016/j.jmgm.2006.06.005
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. DOI:
10.1080/10629360601054388
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. doi:10.1016/j.jmgm.2006.06.005
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. DOI:
10.1021/es060618u
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.
doi:10.1016/j.ecoenv.2006.02.005
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.,
2007,
doi:10.1016/j.jenvman.2006.04.018
2006
Paola
Gramatica
WHIM
descriptors of shape
QSAR
Comb.
Sci., 2006,
25,
327-332.
DOI:
10.1002/qsar.200510159
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. DOI: 10.1021/tx0601509
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.
DOI : 10.1065/espr2006.01.006
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.
DOI:
10.1080/10659360600787650
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.
DOI:
10.1021/jm050997m
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.
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. DOI: 10.1021/es0605523
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
Paola
Gramatica and Ester Papa
An
update of the BCF QSAR model based on
theoretical molecular descriptors
QSAR
&Comb. Sci. 2005, 24,
953-960.
DOI: 10.1002/qsar.200530123
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.
DOI: 10.1021/ci050212l
Ester
Papa, Francesca Battaini, Paola
Gramatica
Ranking
of Esters’ Aquatic Toxicity modelled
by QSAR
Chemosphere
2005, 58, 559-570.
doi:10.1016/j.chemosphere.2004.08.003
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
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. DOI:10.1021/ci049923u
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. doi:10.1016/j.atmosenv.2004.07.026
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. doi:10.1016/j.watres.2004.04.053
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
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. DOI:10.1002/qsar.200390007
Paola
Gramatica and Ester Papa
QSAR
Modeling
of
Bioconcentration
Factor by Theoretical Molecular
Descriptors
QSAR &Comb. Sci.,
2003,, 22,
374-385. DOI:10.1002/qsar.200390027
Paola
Gramatica, Pamela Pilutti,Ester Papa
QSAR
Prediction of Ozone
Tropospheric Degradation
QSAR
&Comb. Sci.,
2003, 22, 364-373. DOI:10.1002/qsar.200390026
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.
doi:10.1016/S0147-6513(02)00047-7
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.
doi:10.1016/S0166-445X(02)00133-9
Paola
Gramatica, Viviana Consonni, Manuela
Pavan
Prediction
of Aromatic Amines Mutagenicity from
Theoretical Molecular Descriptors
SAR
QSAR Environ. Res.,
2003, 14, 237-250.
DOI: 10.1080/1062936032000101484
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.
doi:10.1016/S1352-2310(03)00293-0
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.
doi:10.1289/ehp.5758
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.
doi:10.1016/j.csr.2003.06.002
2002
Paola
Gramatica and Antonio Di Guardo
Screening
of pesticides for environmental
partitioning tendency
Chemosphere
,
2002, 47, 947-956. doi:10.1016/S0045-6535(02)00007-3
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. DOI:
10.1080/10629360290002695
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
Analysis in air, toxicology and QSAR
modeling with nitrophenols. (2002) 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
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. DOI: 10.1021/ci0155053
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.
DOI:10.1023/A:1020592802989
2001
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. doi:10.1016/S0045-6535(00)00180-6
Paola
Gramatica, Federica Consolaro, Stefano
Pozzi
QSAR
approach to POPs screening for
atmospheric persistence. Chemosphere,
2001, 43/4-7, 655-664.
doi:10.1016/S0045-6535(00)00418-5
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. doi:10.1006/eesa.2001.2064
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.
DOI:
10.1021/cm0009118
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.
doi:10.1016/S0166-445X(01)00187-4
1998-2000
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. doi:10.1016/S0045-6535(99)00463-4
Paola
Gramatica, Viviana Consonni,
Roberto Todeschini
QSAR
Study of the Tropospheric Degradation of
Organic Compounds
Chemosphere,
1999, 38, 1371-1378. doi:10.1016/S0045-6535(98)00539-6
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. doi:10.1016/S0165-9936(99)00115-6
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.
doi:10.1016/S0169-7439(97)00079-8
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.
DOI:
10.1021/bc980023r
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