Paola Gramatica


Prof. Paola Gramatica


University of Insubria

Postal addresse

Director of Department of Structural and Functional Biology (DBSF)
QSAR Research Unit in Environmental Chemistry and Ecotoxicology
University of Insubria
Via J.H. Dunant 3 - 21100 Varese (Italy)

Phone: +39-0332-421573 / 552
Fax: +39-0332-421554

Since 1994 PG has been working on QSAR and chemometric methods’ applications to environmentally relevant organic compounds. The papers published in this period have almost one thousand citations in international literature (without self-citations) (h-index=20). Her principal area of interest is the QSAR modelling and prediction of physico-chemical properties and biological activities of environmental pollutants (PAHs, PCBs, pesticides, aromatic and aliphatic organic compounds, etc.). More recent applications of these studies deal with tropospheric oxidations of Volatile Organic Compounds (VOCs), Persistent Organic Pollutants (POPs) long-range transport and persistence, pesticide partition properties, mutagenicity/carcinogenicity of PAHs/PACs, Bioconcentration Factor (BCF) and Endocrine Disruptors Chemicals (EDCs) modeling. The main field of interest is relative to Persistent Bioaccumulative and Toxic (PBTs) chemicals. An important aspect of the research is the proposal of methods for the validation of QSAR models: her papers on this topic are among the most cited in the field, particularly The importance of being Earnest QCS, 2003 has 230 citations in 6 years and Principles of QSAR models validation: internal and external, QCS, 2007 (the second more downloaded paper from QCS in 2007) has 40 citations in 2 years.
She had collaborate, as QSAR expert, with the European Joint Research Centre (JRC-Ispra) and with OECD (Organization for Economic Cooperation and Development) in the validation of QSAR models for regulatory acceptance in the new European policy of chemicals (REACH) and in the complete iter for the definition of the OECD Principles.

- Graduation in Pure Chemistry (Organic Natural Compounds) cum laude - 1972, University of Milan.

Academic Employment
- Full Professor of Environmental Chemistry and Cultural Heritage, Faculty of Sciences (Biology, Biotechnology, Natural Sciences and Environmental Engineer courses) Insubria University- present (since 2005)
- Associate Professor of Organic Chemistry 1995 –2005, Faculty of Sciences (Biology, Biotechnology, Natural Sciences courses) Insubria University
- Researcher in Organic Chemistry 1981- 1995 Department of Organic Chemistry, Milano University (Associate Professor in 1987).
- Research Contractor in Organic Chemistry 1975-1981 Department of Organic Chemistry, Milano University
- Fellowshiper (Lincei Nat. Acad. and MIUR) 1972-1975 Department of Organic Chemistry, Milano University

Professional Qualifications and Associations:
- Member of the Italian Chemical Society (SCI)
- Member of the Steering Committee of the Environmental and Cultural Heritage Div. of SCI
- Member of the Steering Committee of the Interdivisional Group of Green Chemistry (SCI)
- Member of the Society of Environmental Toxicology and Chemistry (SETAC).
- Member of the Steering Committee of the SETAC-Italian Branch
- Member of the Cheminformatics and QSAR Society
- Member of the Mediterranean Scientific Association of Environmental Protection (MESAEP)
- Member of the InterUniversities Consortium on Biostructures and Biosystems (INBB)
- Member of the OECD Expert Group on Quantitative Structure-Activity Relationships (QSARs)

- Membership of Editorial Advisory Boards:

- SAR and QSAR in Environmental Research
- Chemosphere (till 2008)
- The Open Applied Informatics Journal (TOAINFOJ)
- Molecular Informatics (ex QCS) (since 2010)

- Guest Editor of Environmental Science and Pollution Research (2006, Special Issue and Sections in memory of Prof. Davide Calamari)
- Referee of more than 30 international scientific journals in environmental field and chemical application of computer science.
- Scientific responsible of workpackages in 3 EU-Projects on mixture toxicity (PREDICT (FP4), BEAM (FP5) and CADASTER (FP7).

Teaching activity
The teaching activity is devoted to various courses related to the environmental pollution by chemicals for Biology (Environmental Pollution and Ecotoxicology) and Engineering degrees, in particular: Environmental Chemistry I and II, Risk Assessment, Analytical Chemistry and Chemometrics, Environmental Legislation and Certification, in addition to the course of Organic Chemistry for Biology, Biotechnology and Analysis and Protection of Natural Resources.

Paola Gramatica is Coordinator of Environmental Pollution and Ecotoxicology courses for the Degrees in Biology (undergradute and graduate).

Curriculum Vitae

Paola Gramatica is Full Professor of Environmental Chemistry and Cultural Heritage, past-Associate Professor of Organic Chemistry, at the University of Insubria (Varese-Italy). She has been the head of QSAR Research Unit in Environmental Chemistry and Ecotoxicology at the Department of Structural and Functional Biology (DBSF) of Insubria University (Varese) since 1995. She is actually Director of the DBSF and Rectoral Delegate for the International Relationships of Insubria University.
She graduated in Pure Chemistry (Organic) in 1972 at the University of Milan, where she carried out researches devoted to the biosynthesis, structural elucidation, synthesis, and biotransformation of organic natural products in the Department of Organic and Industrial Chemistry till 1994.
Her present research field is in QSAR modelling of environmental pollutants. She is author of more than one hundred papers in international journals, peer reviewed (70 in QSAR field), and more than two hundreds presentations at meetings (mainly international).

List of publications

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") Vol. 12, Issue 5, 2009, 490-496.

E. Papa, S. Kovarich and P. Gramatica
Development, Validation and Inspection of the Applicability Domain of QSPR Models for physico-chemical properties of Polybrominated DiphenylEthers
QSAR and Combinatorial Science, Early view, 2009, 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

E. Papa and P. Gramatica
Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals.
SAR QSAR Environ Res. 2008 Oct;19(7-8):655-68

J. Li, B. Lei, H. Liu, S. Li, X. Yao, M. Liu, P. Gramatica
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

E. Papa, P. Gramatica
Screening of POPs by QSPR classification models: a comparative study
J. Mol. Graph. Model 2008, 27(1), 59-65

E. Papa , P. Pilutti, and P. Gramatica
Prediction of PAH mutagenicity in human cells by QSAR classification
SAR QSAR Environ. Res. , 2008 Jan;19(1):115-27.

H. Zhu, A. Tropsha, D. Fourches, A. Varnek, E. Papa, P. Gramatica, T. Öberg, P. Dao, A. Cherkasov and I. V. Tetko.
Combinational QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis
J. Chem. Inf. Model, 2008; 48(4); 766-784.

S. Bastianoni , F. M. Pulselli, S. Focardi, E. B. P. Tiezzi, P. 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.

H. Liu, E. Papa, P. Gramatica
Evaluation and QSAR modeling on multiple endpoints of estrogen activity based on different bioassays,
Chemosphere, 2008, 70, 1889-1897.

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.

P. Gramatica
Principles of QSAR models validation: internal and external
QSAR Comb. Sci. 2007, 26(5), 694-701.

P. Gramatica and E. Papa
Screening and ranking of POPs for Global Half-Life: a QSAR approach for prioritization
Environ. Sci. Technol. , 2007, 41(8); 2833-2839.

H. Liu, E. Papa, J. Walker, P. Gramatica
In silico Screening of Estrogen-Like Chemicals Based on Different Nonlinear Classification Models
J. Mol. Graph. Model. , 2007, 26, 135-144.

H. Liu and P. Gramatica
QSAR Study of Selective Ligands for the Thyroid Hormone Receptor beta
Bioorg. Med. Chem. , 2007, 15 (15), 5251-5261.

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

P. Gramatica, P. Pilutti, E. Papa
Approaches for externally validated QSAR modeling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity
SAR QSAR Environ. Res. , 2007,18 , 169-178.

E. Papa, J. Dearden, P. Gramatica
Linear QSAR regression models for the prediction of bioconcentration factors by physicochemical properties and structural theoretical molecular descriptors
Chemosphere, 2007, 67, 351-358.

E. Papa, J. Fick, R. Lindberg, M. Johansson, P. Gramatica, P. L. Andersson
Multivariate chemical mapping of antibiotics and identification of structurally representative
Environ. Sci. Technol. , 2007, 41, 1653-1661.

P. Gramatica, E. Papa, A. Marrocchi, L. Minuti, A. Taticchi,
QSAR Modelling of PAH Mutagenicity by Classification Methods based on Holistic Theoretical Molecular Descriptors
Ecotox. Environ. Safety, 2007, 66, 353-361.

P. Gramatica
WHIM descriptors of shape
QSAR Comb. Sci. , 2006, 25, 327-332.

H. Liu, E. Papa, P. 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.

P. Gramatica, F. Battaini, E. Giani, E. Papa , R. J. A. Jones, D. Preatoni, R. 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.

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.

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.

L. Nizzetto, B. Cerabolini, K. Jones, E. Papa, P. Gramatica, A. 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

M. Pavan, V. Consonni, P. Gramatica, R. 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.

P. Gramatica and E. Papa
An update of the BCF QSAR model based on theoretical molecular descriptors
QSAR &Comb. Sci. 2005, 24, 953-960.

E. Papa, F. Villa, P. 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.

E. Papa, F. Battaini, P. Gramatica
Ranking of Esters’ Aquatic Toxicity modelled by QSAR
Chemosphere 2005, 58, 559-570.

P. Gramatica, P. Pilutti, E. 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.

P. Gramatica, P. Pilutti, E. 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.

P. Gramatica, P. Pilutti, E. Papa
A Tool for the Assessment of VOC Degradability by Tropospheric Oxidants Starting from Chemical Structure
Atm. Environ. 2004, 38(36), 6167-6175.

P. Gramatica, E. Papa, F. Battaini
Ranking and classification of non-ionic organic pesticides for environmental distribution: a QSAR approach
Int. J. Environ. Anal. Chem. 2004, 84, 65-74.

P. Gramatica, F. Battaini, E. Papa
QSAR prediction of physico-chemical properties of esters
Fresenius Environ. Bull. 2004, 13, 1258-1262.

E. Papa, S. Castiglioni, P. Gramatica, V. Nikolayenko, O. Kayumov, D. Calamari
Screening the leaching tendency of pesticides applied in the Amu Darya Basin (Uzbekistan) 
Water Res. 2004, 38 (16), 3485-3494.

P. Gramatica, E. Papa, S. Pozzi
Prediction of POP environmental Persistence and Long Range Transport by QSAR and Chemometric Approaches
Fresenius Environ. Bull. 13, 2004, 1204-1209.

T. Backaus, M. Faust, M. Scholze, P. Gramatica, M. Vighi and L. H. Grimme
Joint Algal Toxicity of Phenylurea Herbicides is Equally predictable by Concentration Addition and Independent Action
Environ. Toxicol. Chem. 2004, 23 (2), 258-264.

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. under QSARs/documents/public access

A. Tropsha, P. Gramatica, V. 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.

P. Gramatica and E. Papa
QSAR Modeling ofBioconcentration Factor by Theoretical Molecular Descriptors
QSAR &Comb. Sci. , 2003,, 22, 374-385.

P. Gramatica, P. Pilutti,E. 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.

P. Gramatica, V. Consonni, M. Pavan
Prediction of Aromatic Amines Mutagenicity from Theoretical Molecular Descriptors
SAR QSAR Environ. Res. , 2003, 14, 237-250.

P. Gramatica, P. Pilutti E. Papa
Predicting the NO3 Tropospheric Degradability of Organic Pollutants by Theoretical Molecular Descriptors
Atm. Environ. , 2003, 37 (22) , 3115-3124.

L. Eriksson, J. Jaworska, A. Worth, M. Cronin, R. M McDowell, P. Gramatica
Methods for reliability, uncertainty assessment, and applicability evaluations of regression based and classification QSARs
Environ. Health Perspectives 2003, 111 (10), -1375.

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, (17-19):, 1757-1769.

P. Gramatica and A. Di Guardo
Screening of pesticides for environmental partitioning tendency
Chemosphere , 2002, 47, 947-956.

P. Gramatica, S. Pozzi, V. Consonni, A. Di Guardo
Classification of environmental pollutants for global mobility potential
SAR QSAR Environ. Res. , 2002, 13, 205-217.

P. Gramatica, A. Santagostino, E. Bolzacchini, B. Rindone
Atmospheric monitoring toxicology and QSAR modelling of nitrophenols
Fresenius Environ. Bull. 2002,11, 757-762.

P. Gramatica , A. Santagostino , E. Bolzacchini , V. Librando, M. Orlandi, B. 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.

P. Gramatica, P. Pilutti , E. 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

V. Consonni, R. Todeschini, M. Pavan, P. 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.  

H. Walter, F. Consolaro, P. Gramatica, M. Scholze, R. Altenburger
Mixture toxicity of priority pollutants at No Observed Effect Concentrations (NOECs)
Ecotoxicology, 2002, 11, 299-310.

P. Gramatica, M. Vighi, F. Consolaro, R. Todeschini, A. Finizio, M. 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.

P. Gramatica , F. Consolaro, S. Pozzi
QSAR approach to POPs screening for atmospheric persistence.
Chemosphere, 2001, 43/4-7, 655-664.

M. Vighi, P. Gramatica, F. Consolaro, R. Todeschini
QSAR and chemometric approaches for setting water quality objectives for dangerous chemicals. Ecotox and Environ Safety, 2001, 49, 206-220.

P. 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.

P. Gramatica, M. Corradi, V. 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.

P. Gramatica, V. Consonni, R. Todeschini
QSAR Study of the Tropospheric Degradation of Organic Compounds
Chemosphere, 1999, 38, 1371-1378.

P. Gramatica, S. Pozzi, F. Consolaro, R. Todeschini
Study of the POP atmospheric mobility by QSAR approach
Organohalogen Compounds, 1999, 41, 399-404.

P. Gramatica, N. Navas, R. 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.

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.

P. Gramatica, N. Navas, R. 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.

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 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, 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, 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.