Multivariate toxicity profiles and QSAR modeling of non-dioxin-like PCBs - An investigation of in vitro screening data from ultra-pure congeners

Chemosphere

Volumn 85, Issue 9, 2011, Pages 1423-1429

  Stenberg, Mia ^a   Hamers, Timo ^b   Machala, Miroslav ^c   Fonnum, Frode ^d   Stenius, Ulla ^e   Lauy, Al Anati ^e   van Duursen, Majorie B M ^f   Westerink, Remco H S ^f   Fernandes, Elsa C Antunes ^f   Andersson, Patrik L ^a  

^a UMEÅ UNIVERSITY   (Sweden)

^b INSTITUTE FOR ENVIRONMENTAL STUDIES   (Netherlands)

^c VETERINARY RESEARCH INSTITUTE   (Czech Republic)

^d UNIVERSITY OF OSLO   (Norway)

^e KAROLINSKA INSTITUTE   (Sweden)

^f UTRECHT UNIVERSITY   (Netherlands)

Author keywords

In vitro screening; Non dioxin like PCBs; Principal component analysis; QSAR; Toxicity profiles; Ultra pure

Indexed keywords

BIOACTIVITY; COMPUTATIONAL CHEMISTRY; DIAGNOSIS; MOLECULAR GRAPHICS; ORGANIC POLLUTANTS; POLYCHLORINATED BIPHENYLS; PRINCIPAL COMPONENT ANALYSIS; RISK ASSESSMENT; TOXICITY;

DIFFERENT STRUCTURE; ENDOCRINE DISRUPTION; IN-VITRO; NON-DIOXIN-LIKE PCBS; POLYCHLORINATED DIOXINS; QSAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; ULTRA-PURE;

CHEMICAL CONTAMINATION;

CONGENER; DIBENZOFURAN DERIVATIVE; DIOXIN; POLYCHLORINATED BIPHENYL; UNCLASSIFIED DRUG;

BIOACTIVITY; BIOASSAY; DATA SET; DIOXIN; MULTIVARIATE ANALYSIS; NEUROLOGY; NUMERICAL MODEL; PCB; PRINCIPAL COMPONENT ANALYSIS; QUALITATIVE ANALYSIS; RISK ASSESSMENT; TOXICITY; TUMOR;

ARTICLE; BIOASSAY; BIOLOGICAL ACTIVITY; CONTROLLED STUDY; IN VITRO STUDY; NONHUMAN; PRINCIPAL COMPONENT ANALYSIS; PURIFICATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RISK ASSESSMENT; SCREENING; STRUCTURE ACTIVITY RELATION; TOXICITY;

EID: 82455212817     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2011.08.019     Document Type: Article

References (37)

1. Al-Anati L., Hogberg J., Stenius U. Non-dioxin-like-PCBs phosphorylate Mdm2 at Ser166 and attenuate the p53 response in HepG2 cells. Chem.-Biol. Interact. 2009, 182:191-198.
2. Al-Anati L., Hogberg J., Stenius U. Non-dioxin-like PCBs interact with benzo[a]pyrene-induced p53-responses and inhibit apoptosis. Toxicol. Appl. Pharmacol. 2010, 249:166-177.
3. Andersson P., Haglund P., Rappe C., Tysklind M. Ultraviolet absorption characteristics and calculated semi-empirical parameters as chemical descriptors in multivariate modelling of polychlorinated biphenyls. J. Chemometr. 1996, 10:171-185.
4. Antunes Fernandes E.C., Hendriks H.S., van Kleef R.G.D.M., Reniers A., Andersson P.L., van den Berg M., Westerink R.H.S. Activation and potentiation of human GABA(A) receptors by non-dioxin-like PCBs depends on chlorination pattern. Toxicol. Sci. 2010, 118:183-190.
5. Antunes Fernandes E.C., Hendriks H.S., van Kleef R.G.D.M., van den Berg M., Westerink R.H.S. Potentiation of the human GABA(A) receptor as a novel mode of action of lower-chlorinated non-dioxin-like PCBs. Environ. Sci. Technol. 2010, 44:2864-2869.
6. Brouwer A., Longnecker M.P., Birnbaum L.S., Cogliano J., Kostyniak P., Moore J., Schantz S., Winneke G. Characterization of potential endocrine-related health effects at low-dose levels of exposure to PCBs. Environ. Health Perspect. 1999, 107:639-649.
7. Canton R.F., Scholten D.E.A., Marsh G., De Jong P.C., Van den Berg M. Inhibition of human placental aromatase activity by hydroxylated polybrominated diphenyl ethers (OH-PBDEs). Toxicol. Appl. Pharmacol. 2008, 227:68-75.
8. Danielsson C., Harju M., Halldin C., Tysklind M., Andersson P.L. Comparison of levels od PCDD/Fs and non-ortho PCBs in PCB 153 from seven different suppliers. Organohalogen Compd. 2008, 70:1201-1203.
9. Decastro B.R., Korrick S.A., Spengler J.D., Soto A.M. Estrogenic activity of polychlorinated biphenyls present in human tissue and the environment. Environ. Sci. Technol. 2006, 40:2819-2825.
10. EFSA Opinion of the scientific panel on contaminants in the food chain [CONTAM] related to the presence of the non-dioxin-like polychlorinated biphenyls (PCB) in feed and food (adopted on 8 November 2005) (Question N EFSA-Q-2003-114). EFSA J. 2005, 284:1-137. www.efsa.europe.eu. 10.2903/j.efsa.2005.284.
11. Eriksson L., Jaworska J., Worth A.P., Cronin M.T.D., McDowell R.M., Gramatica P. Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs. Environ. Health Perspect. 2003, 111:1361-1375.
12. Eriksson L., Johansson E., Kettaneh-Wold N., Trygg J., Wikström C., Wold S. Multi and megavariate data analysis. Part II: Advanced applications and method extensions 2006, Umetrics Inc., p. 425. second ed.
13. Garner C.E., Burka L.T., Etheridge A.E., Matthews H.B. Catechol metabolites of polychlorinated biphenyls inhibit the catechol-O-methyltransferase-mediated metabolism of catechol estrogens. Toxicol. Appl. Pharmacol. 2000, 162:115-123.
14. Giesy J.P., Kannan K. Dioxin-like and non-dioxin-like toxic effects of polychlorinated biphenyls (PCBs): implications for risk assessment. Crit. Rev. Toxicol. 1998, 28:511-569.
15. Golden R.J., Noller K.L., Titus-Ernstoff L., Kaufman R.H., Mittendorf R., Stillman R., Reese E.A. Environmental endocrine modulators and human health: an assessment of the biological evidence. Crit. Rev. Toxicol. 1998, 28:109-227.
16. Hamers T., Kamstra J.H., Cenijn P.H., Pencikova K., Palkova L., Simeckova P., Vondracek J., Andersson P.L., Stenberg M., Machala M. In vitro toxicity profiling of ultrapure non-dioxin-like polychlorinated biphenyl (NDL-PCB) congeners and their relative toxic contribution to PCB-mixtures in humans. Toxicol. Sci. 2011, 121:88-100.
17. Harju M., Hamers T., Kamstra J.H., Sonneveld E., Boon J.P., Tysklind M., Andersson P.L. Quantitative structure-activity relationship modeling on in vitro endocrine effects and metabolic stability involving 26 selected brominated flame retardants. Environ. Toxicol. Chem. 2007, 26:816-826.
18. Hemming H., Warngard L., Ahlborg U.G. Inhibition of dye transfer in rat-liver WB cell-culture by polychlorinated-biphenyls. Pharmacol. Toxicol. 1991, 69:416-420.
19. Jackson J.E. A user's guide to principal components 1991, John Wiley & Sons, New York, USA.
20. JAGUAR, version 9.1. Schrödinger, Inc., Portland, OR, 2010.
21. Knerr S., Schrenk D. Carcinogenicity of " non-dioxinlike" polychlorinated biphenyls. Crit. Rev. Toxicol. 2006, 36:663-694.
22. Kostyniak P.J., Hansen L.G., Widholm J.J., Fitzpatrick R.D., Olson J.R., Helferich J.L., Kim K.H., Sable H.J.K., Seegal R.F., Pessah I.N., Schantz S.L. Formulation and characterization of an experimental PCB mixture designed to mimic human exposure from contaminated fish. Toxicol. Sci. 2005, 88:400-411.
23. Machala M., Blaha L., Vondracek J., Trosko J.E., Scott J., Upham B.L. Inhibition of gap junctional intercellular communication by noncoplanar polychlorinated biphenyls: Inhibitory potencies and screening for potential mode(s) of action. Toxicol. Sci. 2003, 76:102-111.
24. Mariussen E., Fonnum F. The effect of polychlorinated biphenyls on the high affinity uptake of the neurotransmitters, dopamine, serotonin, glutamate and GABA, into rat brain synaptosomes. Toxicology 2001, 159:11-21.
25. Mariussen E., Myhre O., Reistad T., Fonnum F. The polychlorinated biphenyl mixture aroclor 1254 induces death of rat cerebellar granule cells: the involvement of the N-methyl-D-aspartate receptor and reactive oxygen species. Toxicol. Appl. Pharmacol. 2002, 179:137-144.
26. Meerts I., Assink Y., Cenijn P.H., van den Berg J.H.J., Weijers B.M., Bergman A., Koeman J.H., Brouwer A. Placental transfer of a hydroxylated polychlorinated biphenyl and effects on fetal and maternal thyroid hormone homeostasis in the rat. Toxicol. Sci. 2002, 68:361-371.
27. Pääjärvi G., Viluksela M., Pohjanvirta R., Stenius U., Högberg J. TCDD activates Mdm2 and attenuates the p53 response to DNA damaging agents. Carcinogenesis 2005, 26:201-208.
28. Pessah I.N., Cherednichenko G., Lein P.J. Minding the calcium store: ryanodine receptor activation as a convergent mechanism of PCB toxicity. Pharmacol. Ther. 2010, 125:260-285.
29. 2+ channel complex type 1 (RyR1). Chem. Res. Toxicol. 2006, 19:92-101.
30. Safe S.H. Polychlorinated biphenyls (PCBs): Environment impact, biochemical and toxic responses, and implications for risk assessment. Crit. Rev. Toxicol. 1994, 24:87-149.
31. Shain W., Bush B., Seegal R. Neurotoxicity of polychlorinated-biphenyls - structure-activity relationship of individual congeners. Toxicol. Appl. Pharmacol. 1991, 111:33-42.
32. SIMCA Simca P+12.0 2008, Umetrics AB, Umeå, Sweden.
33. Stenberg M., Andersson P.L. Selection of non-dioxin-like PCBs for in vitro testing on the basis of environmental abundance and molecular structure. Chemosphere 2008, 71:1909-1915.
34. Van den Berg M., Birnbaum L.S., Denison M., De Vito M., Farland W., Feeley M., Fiedler H., Hakansson H., Hanberg A., Haws L., Rose M., Safe S., Schrenk D., Tohyama C., Tritscher A., Tuomisto J., Tysklind M., Walker N., Peterson R.E. The 2005 world health organization reevaluation of human and mammalian toxic equivalency factors for dioxins and dioxin-like compounds. Toxicol. Sci. 2006, 93:223-241.
35. Wang N., Kong D.Y., Cai D.J., Shi L.L., Cao Y.Z., Pang G.F., Yu R.B. Levels of polychlorinated biphenyls in human adipose tissue samples from Southeast China. Environ. Sci. Technol. 2010, 44:4334-4340.
36. Wold S., Ruhe A., Wold H., Dunn W.J. The collinearity problem in linear regression - the partial least squares (PLS) approach to generalized inverses. Siam J. Sci. Stat. Comput. 1984, 5:735-743.
37. Wold S., Sjostrom M., Eriksson L. PLS-regression: a basic tool of chemometrics. Chemom. Intell. Lab. Syst. 2001, 58:109-130.