ACS 2018 Program – AMERICAN CHEMICAL SOCIETY

DIVISION OF CHEMICAL TOXICOLOGY

Thomas Spratt, Program Chair

SUNDAY MORNING

Translesion DNA Polymerases

Z. Suo, Organizer, Presiding

8:30 Introductory Remarks.

8:35 . Mechanisms to Coordinate Multiple DNA Polymerases for TLS. M.A. Trakselis

9:15 . Explosive mutation accumulation triggered by heterozygous human Pol ╬▒ proofreading- deficiency is driven by suppression of mismatch repair. Z.F. Purcell

9:55 Intermission.

10:10 . Finding their way: How error-prone polymerases gain access to the bacterial replisome. J.J. Loparo

10:50 . Mechanistic Basis for the Bypass of a Bulky DNA Adduct Catalyzed by a Y-Family DNA Polymerase. R. Vayas, G. Efthimiopoulos, J. Tokarsky, C. Malik, A.K. Basu, Z. Suo

SUNDAY AFTERNOON

FoundersÔÇÖ Award

Cosponsored by PROF
J. L. Bolton, Organizer, Presiding

1:00 Introductory Remarks.

1:10 . Biological targets of electrophilic furan metabolites. L.A. Peterson

1:50 . Mass spectrometry studies of DNA and protein adducts of reactive electrophiles. N.Y. Tretyakova

2:30 . Electrophilic targeting of Keap1/Nrf2 signalling for disease prevention and treatment. A. Dinkova-Kostova, T. Honda, A.Y. Abramov

3:10 Intermission.

3:25. Chasing Rainbows? Targeted covalent ligand design guided by precision electrophile signaling technologies. Y. Aye

4:05 . Botanicals electrophiles modify multiple targets. J.L. Bolton

Innovations in Chemistry Supporting Strategic Human Health Risk Assessments

Sponsored by AGRO, Cosponsored by CHAS and TOXI

MONDAY MORNING

Student/Post-Doc

E. G. Prestwich, U. Sarkar, Organizers, Presiding

8:00 . Repair and processing of DNA lesions induced by a dynamic electrophile. S. Byrne, K. Yang, S. Rokita

8:20 . Mechanisms of bioactivation of the tobacco carcinogens and 2-amino-9H-pyrido[2,3- b]indole (A├íC) and 4-aminobiphenyl (4-ABP) in human bladder.. M. Bellamri, L. Yao, R. Turesky

8:40 . Development of a novel approach for measuring NÔÇÖ-nitrosnornicotine bioactivation in humans by using deuterium-labeled analogs. E. Carlson, A. Goode, V. Gurvich, I. Stepanov, V. Jain, P. Upadhyaya, S.S. Hecht

9:00 . A scheduled LC-SRM method for targeted DNA adductome analysis. Y. Cui, P. Wang, Y. Wang

9:20 Intermission.

9:30 . Significant impact of divalent metal ions on the fidelity, sugar selectivity, and drug incorporation efficiency of human PrimPol. J. Tokarsky, P. Wallenmeyer, K. Phi, Z. Suo

9:50 . Incorporating histone H2A variants facilitates global excision of uracil residues in nucleosomes. C. Li, S. Delaney

10:10. Integrating multi-ÔÇ£omicsÔÇØ- mass spectrometry-based methods to characterize electronic cigarette exposure in humans. R.P. Dator, P.W. Villalta, C.J. Hooyman, L.A. Maertens, S. Balbo

10:30 . The CÔÇÖ5-pseudouridinyl radical. I. Sappy

10:50 Intermission.

11:00 . Transcriptional inhibition and repair mechanism of alkyl phosphotriester DNA adducts in mammalian cells. Y. Tan, J. Wu, Y. Wang

11:20 . Mass spectroscopy-based metabolomics reveals new insights on the biological effects of copper oxide nanoparticles in a human colon carcinoma cell line. N.G. Chavez Soria, D.S. Aga, G. Atilla-Gokcumen

11:40 . A Sensitive Method for Quantitation of Abasic Sites in Isolated and Cellular DNA byElectrospray Ionization Tandem Mass Spectrometry. H. Chen, C.J. Rizzo, R.J. Turesky

MONDAY AFTERNOON

Chemical Toxicology of Nanomaterials

S. Balbo, Organizer, Presiding

1:00 Introductory Remarks.

1:05.┬áThe Future of Nanotoxicology Research: Filling Knowledge Gaps to Safeguard Health. A. Elder

1:45. ┬áInvestigation of toxicity mechanism of nano-scale lithium battery material NMC to bacterial models. V. Feng

2:25. The size, surface chemistry and reactivity ÔÇô all matter as toxicity determinants of fibrous nanomaterials. A.A. Shvedova

3:05 Intermission.

3:20.┬áDNA methylation alterations by nanoparticles. L. Godderis

4:00. Nanomaterial Induced Mechanisms: Focus on Nano Cell Interactions. A. Kraegeloh

MONDAY EVENING

Sci-Mix

T. Spratt, Organizer

8:00 ÔÇô 10:00

Modified 3-deaza-3-alkyl-adenosines as minor groove alkylation mimics in translesion DNA synthesis. L.J. Weselinski, V. Begoyan, G. Kenyon, M. Tanasova

Ultrasensitive high-resolution mass spectrometric analysis of methyl DNA phosphate adducts in human lung. B. Ma, P.W. Villalta, J.B. Hochalter, I. Stepanov, S.S. Hecht

Application of an in silico tool for the risk assessment of an industrial process compliant to ICH M7 guidelines. M. Burns, M. Ott, S.J. Webb

Structural and dynamic impact of single ribonucleotide incorporation on nucleosome structure.I. Fu, D. Smith, S. Broyde

Identification of photo-degradation products of nitroguanidine and toxicological implications. L. Moores, A. Kennedy, K.A. Gust, M.K. Shukla, L.K. Rabalais, D.L. Henderson, S.J. Jones

Efficiency of Initiating Base Excision Repair on Nucleosome Substrates. A. Garlow, S. Delaney

Nanomaterials in marine environment: toxicity to Artemia salina with and without the presence of Phe and Cd2+. J. Lu, X. Lv, Z. Chen, X. Zhu

Initiation of repair of DNA nucleobase lesions in the nucleosome core particle. M.E. Tarantino, S. Delaney

High-resolution/accurate mass DNA adductomics to screen for doxorubicin-induced adducts as biomarkers of therapeutic efficacy. A. Stornetta, K. Walters, R.P. Dator, V. Guidolin, P.W. Villalta, S. Balbo

Molecular level studies of the impact of poly (oxonorbornenes) and their gold nanoparticles conjugates on D. rerio. embryos. J.N. Klutts, A. Laranang, Z. Zheng, J. Saar, K. Lienkamp, R. Brewster, Z. Rosenzweig

Determining the basis of E. coli DinB and human pol kappa DNA damage specificity. H. Stern, T.A. Coulther, J. Winters, C.L. Mills, M.J. Ondrechen, P. Beuning

DNA damage induced by oxidative stress and lipid peroxidation in leukocyte DNA from African-American and Caucasian smokers. C. Ruszczak, B. Ma, J. Jensen, D. Hatsukami, I. Stepanov

Potential DNA oxidation adducts for disease biomarkers. N.C. Wamer, E.A. Carlson, T.A. Dodson, E.G. Prestwich

Investigation of the effect of 2-phenethyl isothiocyanate (PEITC) on the levels of 4-hydroxy-1- (3-pyridyl)-1-butanone-releasing DNA adducts in oral cells of smokers. A. Jain, G. Yakovlev, B. Ma, I. Stepanov

Petrogenic and pyrogenic polycyclic aromatic hydrocarbons in human urine: comparison of their levels between two geographic regions. C. Mesaros, M. Huang, L.C. Hackfeld, R.P. Hodge, I.A. Blair, T.M. Penning

Surface-modified gold nanoparticles and their long-term impact on cellular pathways. P. Falagan Lotsch, E. Grzincic, C.J. Murphy

Independent Synthesis and Fate of DNA Lesions Generated from Oxidative Damage at the C-3 and C-5 Position of Deoxyribonucleotides. M. Bedi, A.C. Bryant-Friedrich

EB-Fapy-dG adducts of 1,3-butadiene: synthesis, structural identification, and detection in human cells. S.S. Pujari, A. Groehler, D. Najjar, N.Y. Tretyakova

Smoking and inflammation mediated epigenetic changes in a mouse model of lung cancer. J. Fernandez, C. Seiler, Q. Han, N.Y. Tretyakova

Inter-individual differences in metabolism of 1,3-butadiene. A. Degner, G. Madugundu, R. Arora, L.A. Peterson, N.Y. Tretyakova

TUESDAY MORNING

Mechanisms of Binding, Transport & Biotransformation of Toxic Metals

Cosponsored by INOR
B. P. Rosen, Organizer, Presiding

8:30 . Control of metal geometries within de novo designed three-stranded coiled coils. T. Pinter, L. Ruckthong, C. Ervin, V.L. Pecoraro

9:15 . ArsI, a C-As lyase for degradation of environmental organoarsenicals. V.S. Nadar, M. Yoshinaga, B.P. Rosen

10:00 . Understanding the Mechanism of Carbon-Metal Bond Cleavage by the Organomercurial Lyase MerB.. H. Wahba, M. Stevenson, D. Wilcox, J.G. Omichinski

10:45 . Interplay of copper transport proteins in the processing of platinum anticancer drugs in the cell. N. Dolgova, C. Yu, O. Dmitriev

TUESDAY AFTERNOON

Chemical Research in Toxicology Young Investigator Award

W. Chan, Organizer, Presiding

1:00 Introductory Remarks.

1:10 . Oxidized polyunsaturated fatty acids: Are they toxic or bioactive?. J. Lee

1:50 . Antibiotics induce nitrosative stress in microorganisms. C.T. Chan

2:30 Intermission.

2:45. Advances in Human Biomonitoring of Carcinogens by Ion Trap and High Resolution Accurate Mass Spectrometry. R. Turesky

3:25. Chemical approaches to investigate the toxicity of aristolochic acids. W. Chan

Keynote Lectures

T. Spratt, Organizer
N. E. Geacintov, Presiding

4:30 Introductory Remarks.

4:40. Linking mutational spectra of chemical carcinogens to the mutational patterns seen in human tumors. J. Essigmann, B.I. Fedeles

TUESDAY EVENING

Posters

T. Spratt, Organizer

7:00 ÔÇô 9:00

Prediction of carcinogenic behavior of hexacyclic polycyclic aromatic hydrocarbons using aromatic sextet theory and ionization potentials. J.O. Ona Ruales

Toxic Effects and Molecular Mechanism of Silver Nanoparticles to Daphnia magna. J. Hou

Modified 3-deaza-3-alkyl-adenosines as minor groove alkylation mimics in translesion DNA synthesis. L.J. Weselinski, V. Begoyan, G. Kenyon, M. Tanasova

Ultrasensitive high-resolution mass spectrometric analysis of methyl DNA phosphate adducts in human lung. B. Ma, P.W. Villalta, J.B. Hochalter, I. Stepanov, S.S. Hecht

Screening for DNA Adducts in Human Colon by High-Resolution Nano-ESI UHPLC/MSn. D. Konorev, R. Turesky

Application of an in silico tool for the risk assessment of an industrial process compliant to ICH M7 guidelines. M. Burns, M. Ott, S.J. Webb

Methylation in human hemoglobin is associated with age as analyzed by liquid chromatography tandem mass spectrometry. H.C. Chen, S. Ip

Characterizing Uracil DNA Glycosylase Processivity in Nucleosome Core Particles. E. Kennedy, S. Delaney

Structural and dynamic impact of single ribonucleotide incorporation on nucleosome structure. I. Fu, D. Smith, S. Broyde

Identification of photo-degradation products of nitroguanidine and toxicological implications. L. Moores, A. Kennedy, K.A. Gust, M.K. Shukla, L.K. Rabalais, D.L. Henderson, S.J. Jones

Gallic acid derivatives inhibit DNA repair enzyme ALKBH2. Q. Tang, F. Chen, H. Ma, K. Bian, D. Li

Conformation-specific replication block from bulky 4-aminobiphenyl-modified DNA lesions. A. Cai, K. Bian, F. Chen, D. Li, B. Cho

Mutagenicity of DNA-Peptide Crosslink in Human cells. S. Naldiga, S. Ji, G. Moldovan, N.Y. Tretyakova, A.K. Basu

Efficiency of Initiating Base Excision Repair on Nucleosome Substrates. A. Garlow, S. Delaney

Replication studies of N3-methyladenine in Escherichia coli cells. J. Yuan, Y. Wang

Unmasking the role of protein modification in the observed toxicity of aristolochic acid. C. Chan, W. Chan

Adverse reactions induced by the antiepileptic drug oxcarbazepine may stem from its metabolic biotransformation to carbamazepine. I. Martins, C. Charneira, M. Marques, A. Antunes

Identification of 4-(methylnitroamino)-1-(3-pyridyl-1-oxide)-1-butanone, a novel metabolite of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) in rat urine. L. von Weymarn, R. Dator, S. Balbo, S.E. Murphy

Initiation of repair of DNA nucleobase lesions in the nucleosome core particle. M.E. Tarantino, S. Delaney

Dual cell system for in vitro studies of toxic blood gases. W.G. Senanayake, I. Petrikovics, D.E. Thompson

Analysis of acrolein-derived 1,N2-propanodeoxyguanosine adducts in human lung DNA from smokers and nonsmokers. J. Yang, S. Balbo, P.W. Villalta, S.S. Hecht

High-resolution/accurate mass DNA adductomics to screen for doxorubicin-induced adducts as biomarkers of therapeutic efficacy. A. Stornetta, K. Walters, R.P. Dator, V. Guidolin, P.W. Villalta, S. Balbo

Oxidation and Removal of Cytosine Derivatives in the Nucleosome. P. Caffrey, S. Delaney

Determining the basis of E. coli DinB and human pol kappa DNA damage specificity. H. Stern, T.A. Coulther, J. Winters, C.L. Mills, M.J. Ondrechen, P. Beuning

Prediction of the interaction region between the Y-family polymerase DinB and the transcription-repair coupling factor Mfd in E. coli. S.K. Fields, P. Beuning

Machine learning models for predicting hepatic steatosis based on in vivo data. B. Zdrazil, S. Jain, S. Klinting, S. Escher, G.F. Ecker, U. Norinder

Predicting drug metabolites using bacterial-based models. P.C. Rosado, J.P. Cruz, M.C. Justino, M. Marques, G.C. Justino

pCharacterization of LexA-regulated protein YbfE in E. coli. A. Hotchkiss, C. Kramer, P. Beuning

DNA damage induced by oxidative stress and lipid peroxidation in leukocyte DNA from African-American and Caucasian smokers. C. Ruszczak, B. Ma, J. Jensen, D. Hatsukami, I. Stepanov

p Analysis of the spectrum of DNA modifications in Pseudomonas aeruginosa. E.A. Carlson, N.C. Wamer, T.A. Dodson, E.G. Prestwich

Probing the conformational dynamics of the Beta sliding clamp in Escherichia coli. M.L. Liriano, B. Koleva, P. Beuning

Potential DNA oxidation adducts for disease biomarkers. N.C. Wamer, E.A. Carlson, T.A. Dodson, E.G. Prestwich

Rapid microplate assay for acellular reactive oxygen species generation induced by engineered nanomaterials in real-time. R. Coreas, W. Zhong

Identifying toxicology concepts in the replacement of mercury catalysts during the acetylene hydrochlorination of vinyl chloride monomers. L. Green, J. Marshall, A.S. Cannon

Petrogenic and pyrogenic polycyclic aromatic hydrocarbons in human urine: comparison of their levels between two geographic regions. C. Mesaros, M. Huang, L.C. Hackfeld, R.P. Hodge, I.A. Blair, T.M. Penning

Dissecting interactions between E. coli DNA polymerase III and single-stranded DNA binding protein to gain insights into polymerase management. J. McIsaac, m. ondrechen, P.J. Beuning

Release of lead (Pb) and formation of disinfection byproducts during drinking water disinfection in the water distribution system. J. Liu, V.K. Sharma, C.M. Sayes

Mineralogy dependent dissolution of inhaled uranium in simulated lung fluids in uranium mine lands, New Mexico. E. Hettiarachchi, S. Paul, D. Cadol, B. Frey, G. Rubasinghege

Reactive oxygen species (ROS)-dependent release of an inhibitor from an aptamer. G. Premnauth, E.J. Merino

Effect of surface charge on toxicity of AuNPs; Are cationic AuNPs toxic?. E. Lee, Y. Kwon

Nanomaterials in marine environment: toxicity to Artemia salina with and without the presence of Phe and Cd2+. J. Lu, X. Lv, Z. Chen, X. Zhu

Molecular characterization of alcohol-induced DNA damage for cancer prevention. V. Guidolin, A. CarraÔÇÖ, P.W. Villalta, E. Carlson, S. Balbo

EB-Fapy-dG adducts of 1,3-butadiene: synthesis, structural identification, and detection in human cells. S.S. Pujari, A. Groehler, D. Najjar, N.Y. Tretyakova

Inter-individual differences in metabolism of 1,3-butadiene. A. Degner, G. Madugundu, R. Arora, L.A. Peterson, N.Y. Tretyakova

2, 2ÔÇÖ, 3, 5ÔÇÖ, 6 polychlorinated biphenyls (PCB-95) induce behavioral and GABAgenic neurotransmitter changes in zebrafish at early developmental exposure. P. Ranasinghe, C.M. Lee

Smoking and inflammation mediated epigenetic changes in a mouse model of lung cancer. J. Fernandez, C. Seiler, Q. Han, N.Y. Tretyakova

Independent Synthesis and Fate of DNA Lesions Generated from Oxidative Damage at the C-3ÔÇÖand C-5ÔÇ▓ Position of Deoxyribonucleotides. M. Bedi, A.C. Bryant-Friedrich

Ecotoxicology of nano-perovskites in aquatic environment. T. Zhou, W. Fan

Thermodynamic exposure reduction by amendment techniques to limit bioaccumulation during ongoing depositional input ÔÇô a sediment mesocosm study with three organisms. A.P. Wang

MegaTox for Predicting Compound Liabilities. K.M. Zorn, T. Lane, D.P. Russo, A. Clark, S. Ekins

Information-Derived Adverse Outcome Pathways with a Case Study on Structural Cardiotoxicity. A. Bender

Morphology-dependent cytotoxicity of SiC nanomaterials to human mesenchymal stem cells. F. Chen, G. Li, E. Zhao, J.V. Jokerst

Nanotoxicity predictive modeling: A case study on metal oxides nanoparticles. B. Rasulev

Surface-modified gold nanoparticles and their long-term impact on cellular pathways. P. Falagan Lotsch, E. Grzincic, C.J. Murphy

WEDNESDAY MORNING

Nanomaterials in Drug Delivery: Efficacy & Toxicity Considerations

Cosponsored by MEDI
P. F. Guengerich, W. G. Humphreys, N. A. Meanwell, Organizers, Presiding

8:00Introductory Remarks.

8:05. What exactly is toxic about colloidal nanoparticle formulations? Results from the molecular level and the cellular level. C.J. Murphy

8:45. Targeting or Enhanced Selectivity: Toxicological considerations of nanoparticle therapeutics. R. Darvari

9:25. Expansile nanoparticles for the treatment of intraperitoneal mesothelioma. M.W. Grinstaff

10:05 Intermission.

10:20. Debugging nanoÔÇôbio interfaces. M. Mahmoudi

11:00. Understanding mast cell activation in the safe development of nanotechnologies. J. Brown

WEDNESDAY AFTERNOON

Topics in Chemical Toxicology

P. Beuning, Organizer
T. Spratt, Organizer, Presiding

1:00. Base and nucleotide excision repair of site-specific oxidatively generated guanine lesions in DNA substrates transfected into human cells. V. Shafirovich, K. Kropachev, M. Kolbanovskiy, N.E. Geacintov

1:20. Reduction pathway-dependent cytotoxicity of reduced graphene oxide. C. Zhang, Q. Zhang

1:40 . Site-Specific Production of Hydroxyl Radicals and Synergistic DNA Damage Induced by the Non-Enzymatic Activation of the Anti-Tuberculosis Drug Isoniazid by Cu(II). B. Zhu

2:00. Insights into the molecular mechanism of alkylation- and platination-induced mutagenesis. S. Lee, Y. Kou

2:20. Kinetic Basis of DNA Synthesis by Human DNA Polymerase/Primase PrimPol. L. Zhao

2:40 Intermission.

3:00. Levels of glyoxal-induced hemoglobin modifications correlate with DNA cross-links in human blood as determined by mass spectrometry. H.C. Chen, C. Liu

3:20. High mobility group box 1: a re-evaluation of its role in cancer. I.A. Blair, L. Weng, L. Guo, A. Vachani, C. Mesaros

3:40. Determining Associations between Transcriptomics and Toxicity using Co-Expression Network Methods. B. Alexander-Dann, T. James, A. Bender

4:00. Inhibitors of the mitochondrial respiratory complex ÔÇô Structure-based prediction of toxicity. G.F. Ecker, F. Troger, S. Jain, B. Zdrazil

4:20. Configurational and Conformational Equilibria of the N⁶-(2-Deoxy-D-erythro- pentofuranoysl-)-2,6-diamino-3,4-dihydro-4-oxo-5-N-methylformamidopyrimidine (MeFapy- dG) Lesion in DNA. M.P. Stone, S.N. Bamberger, C.K. Malik, T.L. Johnson-Salyard, S.K. Brown, H. Pan, C.J. Rizzo, M.W. Voehler

4:40 . Using open bioactivity data for developing machine-learning prediction models for chemical modulators of the retinoid X receptor (RXR) signaling pathway. S. Kim