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Staff information


Robert Rallo

Advanced Comput, Math & Data
Scientist, TL
Pacific Northwest National Laboratory
PO Box 999
MSIN: K7-90
Richland, WA 99352


Dr. Robert Rallo is a scientist in the Advanced Computing, Mathematics, and Data Division at the Pacific Northwest National Laboratory.

Prior to joining PNNL, he was an Associate Professor in Computer Science and Artificial Intelligence and Director of the Advanced Technology Innovation Center (ATIC) at the Universitat Rovira i Virgili in Catalonia. Dr. Rallo served as chair for the Modeling WG in the EU NanoSafety Cluster (2013-2016) and as the EU co-chair of the US-EU Nano-Dialogue Community of Research on Predictive Modeling and Health (2013-2015). He served also as reviewer for research organizations such as the European Research Council, Horizon2020, COST and the NWO Research Council for Earth and Life Sciences (ALW).

Dr. Rallo's research interests are in data-driven analysis and modelling of complex systems of industrial, environmental and social relevance.

Research Interests

  • Data Sciences
  • Machine Learning
  • Computational toxicology and nanoinformatics
  • Urban Science

Education and Credentials

  • PhD, Computer Science, Universitat Rovira i Virgili (Catalonia)
  • MAS, Educational Technology, Universitat Rovira i Virgili (Catalonia)
  • BS, Chemistry, Universitat de Barcelona (Catalonia)

Affiliations and Professional Service

  • IEEE Senior Member
  • CPTF - City Protocol Society - Task Force
  • ACM - Association for Computing Machinery
  • ISOC - Internet Society
  • ISO/TC268 WG3 - Technical Advisor

PNNL Publications


  • Escorihuela L, A Fernandez, RJ Rallo Moya, and B Martorell. 2018. "Molecular dynamics simulations of zinc oxide solubility: from bulk down to nanoparticles." Food Chemical Toxicology 112:518-525.  doi:10.1016/j.fct.2017.07.038


  • Banares Gonzales MA, A Haase, L Tran, V Lobaskin, G Oberdorster, RJ Rallo Moya, J Leszczynski, P Hoet, R Korenstein, B Hardy, and T Puzyn. 2017. "CompNanoTox2015: Novel Perspectives from a European Conference on Computational Nanotoxicology on Predictive Nanotoxicology." Nanotoxicology 11(7):839-845.  doi:10.1080/17435390.2017.1371351
  • Solanas A, C Fran, E Batista, and RJ Rallo Moya. 2017. "Trends and Challenges in Smart Healthcare Research: A Journey from Data to Wisdom." In 2017 IEEE 3rd International Forum on Research and Technologies for Society and Industry (RTSI), September 11-15, 2017, Modena, Italy.  IEEE, PISCATAWAY, NJ.  doi:10.1109/RTSI.2017.8065986

Selected Publications


  • Puzyn T, N Jeliazkova, H Sarimveis, RLM Robinson, V Lobaskin, R Rallo, AN Richarz, A Gajewicz, MG Papadopulos, J Hastings, MTD Cronin, E Benfenati, and A Fernandez. 2018. “Perspectives from the NanoSafety Modelling Cluster on the validation criteria for (Q)SAR models used in nanotechnology.” Food and Chemical Toxicology 112:478-494. doi:10.1016/j.fct.2017.09.037.


  • Brehm M, A Kafka, M Bamler, R Kühne, G Schüürmann, L Sikk, J Burk, P Burk, T Tamm, K Tämm, S Pokhrel, L Mädler, A Kahru, V Aruoja, M Sihtmäe, J Scott-Fordsmand, PB Sorensen, L Escorihuela, CP Roca, A Fernández, F Giralt, and R Rallo. 2017. "An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project," pp. 257-301. In Modelling the Toxicity of Nanoparticle, Advances in Experimental Medicine and Biology 947, eds. L Tran, MA Bañares, and R Rallo, Springer International Publishing AG, Cham, Switzerland. doi:10.1007/978-3-319-47754-1_9.
  • Manshian BB, S Pokhrel, U Himmelreich, K Tämm, L Sikk, A Fernández, R Rallo, T Tamm, L Mädler, and SJ Soenen. 2017. “In silico design of optimal dissolution kinetics of Fe-doped ZnO nanoparticles results in Cancer-specific Toxicity in a Preclinical Rodent Model.” Advanced Healthcare Materials 6(9):1601379. doi:10.1002/adhm.201601379.
  • Toropova AP, AA Toropov, E Benfenati, R Rallo, D Leszczynska, and J Leszczynski. 2017. “Development of Monte Carlo Approaches in Support of Environmental Research.” In: Advances in QSAR Modeling. Challenges and Advances in Computational Chemistry and Physics, vol 24, pp. 453-469, ed. K Roy, Springer, Cham, Switzerland. doi:10.1007/978-3-319-56850-8_12.
  • Tran L, MA Bañares, and R Rallo. 2017. Modelling the Toxicity of Nanoparticle, Advances in Experimental Medicine and Biology 947, Springer International Publishing AG, Cham, Switzerland. doi:10.1007/978-3-319-47754-1.


  • Tämm K, L Sikk, J Burk, R Rallo, S Pokhrel, L Mädler, JJ Scott-Fordsmand, P Burk, and T Tamm. 2016. "Parametrization of Nanoparticles: Development of Full-particle Nanodescriptors." Nanoscale 8(36):16243-16250. doi:10.1039/C6NR04376C. 
  • Toporova AP, AA Toporov, R Rallo, D Leszczynska, and J Leszczynski. 2016. “Nano-QSAR: Genotoxicity of Multi-Walled Carbon Nanotubes.” International Journal of Environmental Research 10(1):59-64. doi:10.22059/ijer.2016.56888.


  • Fernández A, R Rallo, and F Giralt. 2015. "Prioritization of In Silico Models and Molecular Descriptors for the Assessment of Ready Biodegradability." Environmental Research 142:161-168. doi:10.1016/j.envres.2015.06.031.
  • Kamath P, A Fernández, F Giralt, and R Rallo. 2015. “Predicting Cell Association of Surface-Modified Nanoparticles Using Protein Corona Structure–Activity Relationships (PCSAR).” Current Topics in Medicinal Chemistry 15(18):1930-1937.
  • Kamath P, G Raitano, A Fernández, R Rallo, and E Benfenati. 2015. "In Silico Exploratory Study using Structure-Activity Relationship Models and Metabolic Information for Prediction of Mutagenicity based on the Ames Test and Rodent Micronucleus Assay." SAR and QSAR in Environmental Research 26(12):1017-1031. doi:10.1080/1062936X.2015.1108932.
  • Liu R, R Rallo, M Bilal, and Y Cohen. 2015. "Quantitative Structure-Activity Relationships for Cellular Uptake of Surface-Modified Nanoparticles." Combinatorial Chemistry and High Throughput Screening (18)4:365-375.
  • Marchese-Robinson RL, RTD Cronin, AN Richarz, and R Rallo. 2015. "An ISA-TAB-Nano based Data Collection Framework to Support Data-driven Modelling of Nanotoxicology." Beilstein Journal of Nanotechnology 6:1978-1999. doi:10.3762/bjnano.6.202.
  • Rallo R, F Fernández, and F Giralt. 2015. “Modeling the Toxicity of Metal Oxide Nanoparticles.” Toxicology Letters 238(2):S46-S47. doi:10.1016/j.toxlet.2015.08.129.
  • Toropov AA, R Rallo, and AP Toropova. 2015. "Use of Quasi-SMILES and Monte Carlo Optimization to Develop Quantitative Feature Property/Activity Relationships (QFPR/QFAR) for Nanomaterials." Current Topics in Medicinal Chemistry (15)18:1837-1844.
  • Toropova AP, AA Toropov AA, R Rallo, D Leszczynska, and J Leszczynski. 2015. "Optimal Descriptor as a Translator of Eclectic Data into Prediction of Cytotoxicity for Metal Oxide Nanoparticles under Different Conditions." Ecotoxicology and Environmental Safety 112:39-45. doi:10.1016/j.ecoenv.2014.10.003. doi:10.1016/j.ecoenv.2014.10.003.
  • Toropova AP, AA Toropov, VO Kudyshkin, and R Rallo. 2015. "Prediction of the Q-e Parameters from Structures of Transfer Chain Agents." Journal of Polymer Research 22(7):128. doi:10.1007/s10965-015-0778-3.


  • Liu R, B France, S George, R Robert Rallo, H Zhang, T Xia, AE Nel, K Bradley, and Y Cohen. 2014. “Association Rule Mining of Cellular Responses induced by Metal and Metal Oxide Nanoparticles.” Analyst 139(5):943-53. doi:10.1039/c3an01409f.
  • Pascual X, H Gu, A Bartman, A Zhu, A Rahardianto, J Giralt, R Rallo, PD Christofides, and Y Cohen. 2014. “Fault Detection and Isolation in a Spiral-Wound Reverse Osmosis (RO) Desalination Plant.” Industrial & Engineering Chemistry Research 53(8):3257–3271. doi:10.1021/ie403603x.


  • Liu R, HY Zhang, ZX Ji, R Rallo, T Xia, CH Chang, A Nel, and Y Cohen. 2013. “Development of Structure-Activity Relationship for Metal Oxide Nanoparticles.” Nanoscale 5(12):5644-5653. doi:10.1039/C3NR01533E.
  • Liu R, R Rallo, R Weissleder, C Tassa, S Shaw, and Y Cohen. 2013. “Nano-SAR Development for Bioactivity of Nanoparticles with Considerations of Decision Boundaries.” Small 9(9-10):1842-1852. doi:10.1002/smll.201201903.
  • Liu R, T Hassan, R Rallo, and Y Cohen. 2013. “HDAT: web-based high-throughput screening data analysis tools.” Computational Science & Discovery 6(1):014006. doi:10.1088/1749-4699/6/1/014006.
  • Nendza M, S Gabbert, R Kühne, A Lombardo, A Roncaglioni, E Benfenati, R Benigni, C Bossa, S Strempel, M Scheringer, A Fernández, R Rallo, F Giralt, S Dimitrov, O Mekenyan, F Bringezu, and G Schüürmann. 2013. “A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH.” Regulatory Toxicology and Pharmacology 66(3):301-314. doi:10.1016/j.yrtph.2013.05.007.
  • Pascual X, H Gu, AR Bartman, A Zhu, A Rahardianto, J Giralt, R Rallo, PD Christofides, and Y Cohen. 2013. “Data-driven models of steady state and transient operations of spiral-wound RO plant.” Desalination 316:154-161. doi:10.1016/j.desal.2013.02.006.
  • Patel T, D Telesca, R Rallo, S George, T Xia, and AE Nel. 2013. “Hierarchical Rank Aggregation with Applications to Nanotoxicology.” Journal of Agricultural, Biological and Environmental Statistics 18(2):159-177. doi:10.1007/s13253-013-0129-y.
  • Strebel K, G Espinosa, F Giralt, A Kindler, R Rallo, M Richter, and U Schlink. 2013. “Modeling airborne benzene in space and time with self-organizing maps and Bayesian techniques.” Environmental Modelling & Software 41:151-162. doi:10.1016/j.envsoft.2012.12.001.


  • Cohen Y, R Rallo, R Liu, and HH Liu. 2012. “In Silico Analysis of Nanomaterials Hazard and Risk.” Accounts of Chemical Research 46(3):802-812. doi:10.1021/ar300049e.
  • Fernández A, A Lombardo, R Rallo, A Roncaglioni F Giralta, and E Benfenati. 2012. “Quantitative consensus of bioaccumulation models for integrated testing strategies.” Environment International 45:51-58. doi:10.1016/j.envint.2012.03.004.
  • Liu R, S Lin, R Rallo, Y Zhao, R Damoiseaux, T Xia, S Lin, A Nel, and Y Cohen. 2012. “Automated Phenotype Recognition for Zebrafish Embryo Based In Vivo High Throughput Toxicity Screening of Engineered Nano-Materials.” PLoS ONE 7(4):e35014. doi:10.1371/journal.pone.0035014.
  • Roca CP, R Rallo, A Fernández, and F Giralt. 2012. “Nanoinformatics for Safe-by-Design Engineered Nanomaterials.” Chapter 6 in Towards Efficient Designing of Safe Nanomaterials: Innovative Merge of Computational Approaches and Experimental Techniques, pp. 89-107, J Leszczynski and T Puzyn, eds., The Royal Society of Chemistry, Cambridge, UK. doi:10.1039/9781849735476-00089.
  • Zhang H, Z Ji, T Xia, H Meng, C Low-Kam, R Liu, S Pokhrel, S Lin, X Wang, Y Liao, M Wang, L Li, R Rallo, R Damoiseaux, D Telesca, L Mädler, Y Cohen, JI Zink, and AE Nel. 2012. “Use of Metal Oxide Nanoparticle Band Gap to Develop a Predictive Paradigm for Oxidative Stress and Acute Pulmonary Inflammation.” ACS Nano 6(5):4349-4368. doi:10.1021/nn3010087.


  • Damoiseaux R, S George, M Li, S Pokhrel, Z Ji, B France, T Xia, E Suarez, R Rallo, L Mädler, Y Cohen, EMV Hoek, and A Nel. 2011. “No time to lose—high throughput screening to assess nanomaterial safety.” Nanoscale 3(4):1345-1360. doi:10.1039/C0NR00618A.
  • George S, T Xia, R Rallo, Y Zhao, Z Ji, S Lin, X Wang, H Zhang, B France, D Schoenfeld, R Damoiseaux, R Liu, S Lin, KA Bradley, Y Cohen, and AE Nel. 2011. “Use of a high-throughput screening approach coupled with in vivo zebrafish embryo screening to develop hazard ranking for engineered nanomaterials.” ACS Nano 5(3):1805-1817. doi: 10.1021/nn102734s.
  • Liu H, S Surawanvijit, R Rallo, G Orkoulas, and Y Cohen. 2011. “Analysis of Nanoparticle Agglomeration in Aqueous Suspensions via Constant-Number Monte Carlo Simulation.” Environmental Science and Technology 45(21):9284-9292. doi:10.1021/es202134p.
  • Liu R, R Rallo, and Y Cohen. 2011. “Unsupervised Feature Selection using Incremental Least Squares.” International Journal of Information and Decision Making 10(6):967-987. doi:10.1142/S0219622011004671.
  • Liu R, R Rallo, S George, Z Ji, S Nair, AE Nel, and Y Cohen. 2011. “Classification Nano-SAR development for Cytotoxicity of Metal Oxide Nanoparticles.” Small 7(8):1118-1126. doi:10.1002/smll.201002366.
  • Rallo R, B France, R Liu, S Nair, S George, R Damoiseaux, F Giralt, A Nel, K Bradley, and Y Cohen. 2011. “Self-Organizing Map Analysis of Toxicity-related Cell Signaling Pathways for Metal and Metal Oxide Nanoparticles.” Environmental Science and Technology 45(4):1695-1702. doi:10.1021/es103606x.
  • Zhang H, T Xia, H Meng, M Xue, S George, Z Ji, X Wang, R Liu, M Wang, B France, R Rallo, R Damoiseaux, Y Cohen, KA Bradley, JI Zink, and AE Nel. 2011. “Differential Expression of Syndecan-1 Mediates Cationic Nanoparticle Toxicity in Undifferentiated versus Differentiated Normal Human Bronchial Epithelial Cells.” ACS Nano 5(4):2756-2769. doi:10.1021/nn200328m.


  • Bartman AR, E Lyster, R Rallo, PD Christofides, and Y Cohen. 2010. “Mineral Scaling Monitoring for reverse osmosis desalination via real-time membrane surface image analysis.” Desalination 273(1):64-71. doi:10.1016/j.desal.2010.10.021.
  • Martinez I, J Grifoll, F Giralt, and R Rallo. 2010. “Multimedia environmental chemical partitioning from molecular information.” Science of the Total Environment 409(2):412-422. doi:10.1016/j.scitotenv.2010.10.016.
  • Nendza M, T Aldenberg, E Benfenati, R Benigni, MTD Cronin, S Escher, A Fernandez, S Gabbert, F Giralt, M Hewitt, M Hrovat, S Jeram, D Kroese, JC Madden, I Mangelsdorf, R Rallo, A Roncaglioni, E Rorije, H Segner, B Simon-Hettich, and T Vermeire. 2010. “Data Quality Assessment for In Silico Methods: A Survey of Approaches and Needs.” Chapter 4 in In Silico Toxicology: Principles and Applications, pp. 59-117, M Cronin and J Madden, eds., The Royal Society of Chemistry, Cambridge, UK. doi:10.1039/9781849732093-00059.
  • Pistocchi A, J Groenwold, J Lahr, M Loos, M Mujica, AMJ Ragas, R Rallo, S Sala, U Schlink, K Strebel, M Vighi, and P Vizcaino. 2010. “Mapping Cumulative Environmental Risks: Examples from the EU NoMiracle Project.” Environmental Modeling & Assessment 16(2):119-133. doi:10.1007/s10666-010-9230-6.
  • Sorensen PB, F Giralt, R Rallo, G Espinosa, B Münier, S Gyldenkærne, and M Thomsen. 2010. “Conscious worst case definition for risk assessment, part II A methodological case study for pesticide risk assessment.” Science of the Total Environment 408(18):3860-3870. doi:10.1016/j.scitotenv.2009.11.030.


  • Fernández A, R Rallo, and F Giralt. 2009. “Uncertainty Reduction in Environmental Data with Conflicting Information.” Environmental Science & Technology 43(13):5001-5006. doi:10.1021/es803670c.
  • Lyster E, J Au, R Rallo, F Giralt, and Y Cohen. 2009. “Coupled 3-D Hydrodynamics and Mass Transfer Analysis of Mineral Scaling-Induced Flux Decline in a Laboratory Plate-and-Frame Reverse Osmosis Membrane Module.” Journal of Membrane Science 339(1-2):39-48. doi:10.1016/j.memsci.2009.04.024.
  • Solanas A, A Gavalda, and R Rallo. 2009. “Micro-SOM: A Linear-Time Multivariate Microaggregation Algorithm Based on Self-Organizing Maps.” In: Artificial Neural Networks–ICANN 2009, pp. 525-535, C Alippi, M Polycarpou, C Panayiotou, and G Ellinas, eds., Lecture Notes in Computer Science, vol. 5768. Springer, Berlin, Heidelberg. doi:10.1007/978-3-642-04274-4_55.


  • Libotean D, J Giralt, F Giralt, R Rallo, T Wolfe, and Y Cohen. 2008. “Neural Network Approach for Modeling the Performance of Reverse Osmosis Membrane Desalting.” Journal of Membrane Science 326(2):408-419. doi:10.1016/j.memsci.2008.10.028.
  • Libotean D, J Giralt, R Rallo, Y Cohen, F Giralt, HF Ridgway, G Rodriguez, and D Phipps. 2008. “Organic Compounds Passage through RO Membranes.” Journal of Membrane Science 313(1-2):23-43. doi:10.1016/j.memsci.2007.11.052.


  • Rallo R, G Espinosa, and F Giralt. 2005. “Prediction of Modes of Toxic Action and toxicity of phenols with feature selection algorithms coupled with fuzzy ARTMAP.” In Proceedings of the Joint Meeting on Medicinal Chemistry, Vienna, pp. 27-33., eds. P. Ettmayer and G. Ecker, Medimont SRL.
  • Rallo R, G Espinosa, and F Giralt. 2005. “Using an Ensemble of Neural Based QSARs for the Prediction of Toxicological Properties of Chemical Contaminants.” Process Safety and Environmental Protection 83(4):387-392. doi:10.1205/psep.04389.


  • Rallo R, J Ferre-Giné, A Arenas, and F Giralt. 2002. “Neural Virtual Sensor for the Inferential Prediction of Product Quality from Process Variables.” Computers & Chemical Engineering 26(12):1735-1754. doi:10.1016/S0098-1354(02)00148-5.


  • Giralt F, A Arenas, J Ferre-Giné, R Rallo, and GA Kopp. 2000. “The simulation and interpretation of free turbulence with a cognitive neural system.” Physics of Fluids 12(7):1826-1835. doi:10.1063/1.870430.


  • Gisbert M, R Rallo, J Adell, and C Ponce. 1999. “An Integrated Approach to the Design and Implementation of Network-Based Virtual Teaching-Learning.” In Media and Knowledge for the Future. Children, Teachers and the Media, pp. 51-69, Tarragona.


  • Ferre-Giné J, R Rallo, A Arenas, and F Giralt. 1997. “Extraction of structures from turbulent signals.” Artificial Intelligence in Engineering 11(4):413-419.


  • Ferre-Giné J, R Rallo, A Arenas, and F Giralt. 1996. “Identification of coherent structures in turbulent shear flows with a fuzzy ARTMAP neural network.” International Journal of Neural Systems 7(5):559-568.

Computing Research

Research Areas




Computing Research

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