References
- O'Brien, P. & Haskins, J. R. In vitro cytotoxicity assessment. Methods Mol Biol 356:415-425 (2007) https://doi.org/10.1385/1597452173
- Valko, M. et al. Free radicals and antioxidants in normal physiological functions and human disease. Int J Biochem Cell Biol 39:44-84 (2007) https://doi.org/10.1016/j.biocel.2006.07.001
- Haavisto, T. E. et al. Effects of 4-tert-octylphenol, 4-tert-butylphenol, and diethylstilbestrol on prenatal testosterone surge in the rat. Reprod Toxicol 17:593-605 (2003) https://doi.org/10.1016/S0890-6238(03)00103-5
- Dreiem, A., Ring, A. & Fonnum, F. Organic solventinduced cell death in rat cerebellar granule cells: Structure dependence of c10 hydrocarbons and relationship to reactive oxygen species formation. Neurotoxicology 26:321-330 (2005) https://doi.org/10.1016/j.neuro.2005.01.006
- Nair-Menon, J. U. et al. Toxic effects of octylphenol on cultured rat and murine splenocytes. Toxicol Appl Pharmacol 139:437-444 (1996) https://doi.org/10.1006/taap.1996.0185
- Pretorius, E. et al. Ultrastructural effects of low dosage endocrine disrupter chemicals on neural cells of the chicken embryo model. Horm Metab Res 38:639-649 (2006) https://doi.org/10.1055/s-2006-954592
- Okai, Y. et al. Protective effect of antioxidants against para-nonylphenol-induced inhibition of cell growth in Saccharomyces cerevisiae. FEMS Microbiol Lett 185:65-71 (2000) https://doi.org/10.1111/j.1574-6968.2000.tb09041.x
- Okai, Y. et al. Enhancing effect of the endocrine disruptor para-nonylphenol on the generation of reactive oxygen species in human blood neutrophils. Environ Health Perspect 112:553-660 (2004) https://doi.org/10.1289/ehp.6584
- Li, H. M. et al. Protection against nonylphenol-induced cell. death by DJ-1 in cultured Japanese medaka (Oryzias latipes) cells. Toxicology 228:229-238 (2006) https://doi.org/10.1016/j.tox.2006.08.040
- Hughes, P. J. et al. Estrogenic alkylphenols induce cell death by inhibiting testis endoplasmic reticulum Ca(2+) pumps. Biochem Biophys Res Commun 277:568-574 (2000) https://doi.org/10.1006/bbrc.2000.3710
- Qian, J. et al. Octylphenol induces apoptosis in cultured rat Sertoli cells. Toxicol Lett 166:178-186 (2006) https://doi.org/10.1016/j.toxlet.2006.06.646
- Kim, S. K. et al. Nonylphenol and octylphenol-induced apoptosis in human embryonic stem cells is related to Fas-Fas ligand pathway. Toxicol Sci 94:310-321 (2006) https://doi.org/10.1093/toxsci/kfl114
- Leo, A. J. & Hansch, C. Role of hydrophobic effects in mechanistic QSAR. Perspect Drug Discovery Des 17:1-25 (1999) https://doi.org/10.1023/A:1008762321231
- Hansch, C. et al. Comparative QSAR evidence for a free-radical mechanism of phenol-induced toxicity. Chem Biol Interact 127:61-72 (2000) https://doi.org/10.1016/S0009-2797(00)00171-X
- Moridani, M. Y. et al. Quantitative structure-toxicity relationships for phenols in isolated rat hepatocytes. Chem Biol Interact 145:213-223 (2003) https://doi.org/10.1016/S0009-2797(02)00258-2
- Escher, B. I. et al. Kinetic model to describe the intrinsic uncoupling activity of substituted phenols in energy transducing membranes. Environ Sci Technol 33:560-570 (1999) https://doi.org/10.1021/es980545h
- Liu, X. et al. Quantitative structure activity relationship (QSAR) for toxicity of chlorophenols on L929 cells in vitro. Chemosphere 64:1619-1626 (2006) https://doi.org/10.1016/j.chemosphere.2006.04.091
- Selassie, C. D. et al. QSAR for the cytotoxicity of 2- alkyl or 2,6-dialkyl, 4-X-phenols: the nature of the radical reaction. J Chem Soc Perkin Trans 2:1112-1117 (2002) https://doi.org/10.1039/b201478e
- Selassie, C. D. et al. Cellular apoptosis and cytotoxicity of phenolic compounds: a quantitative structureactivity relationship study. J Med Chem 48:7234-7242 (2005) https://doi.org/10.1021/jm050567w
- Muller, M. T. et al. Membrane toxicity of alcohol ethoxylates. Environ Toxicol Chem 18:2767-2774 (1999) https://doi.org/10.1002/etc.5620181217
- Boge, G. & Roche, H. Cytotoxicity of phenolic compounds on Dicentrarchus labrax erythrocytes. Bull Environ Contam Toxicol 57:171-178 (1996) https://doi.org/10.1007/s001289900171
- Veith, G. D. & Broderius, S. J. Rules for distinguishing toxicants that cause type I and type II narcosis syndromes. Environ Health Perspect 87:207-211 (1990) https://doi.org/10.2307/3431026
- Siraki, A. G. et al. Quantitative structure-toxicity relationships by accelerated cytotoxicity mechanism screening. Curr Opin Drug Discov Devel 7:118-125 (2004)
- Lewis, D. F. & Dickins, M. Quantitative structureactivity relationships (QSARs) within series of inhibitors for mammalian cytochromes P450 (CYPs). J Enzyme Inhib 16:321-337 (2001) https://doi.org/10.3109/14756360109162380
- Selassie, C. D. et al. On the toxicity of phenols to fast growing cells. A QSAR model for a radical-based toxicity. J Chem Soc Perkin Trans 2:2729-2733 (1999) https://doi.org/10.1039/a905764a
- Takahata, Y. et al. Core-Electron Binding Energy (CEBE) as descriptors in Quantitative Structure Activity Relationship (QSAR) analysis of cytotoxicities of a series of simple phenols. QSAR Comb Sci 26:378 (2007) https://doi.org/10.1002/qsar.200630007
- Loader, R. J. et al. The cytotoxicity of ortho alkyl substituted 4-X-phenols: a QSAR based on theoretical bond lengths and electron densities. Bioorg Med Chem Lett 16:1249-1254 (2006) https://doi.org/10.1016/j.bmcl.2005.11.079
- Chan, K. et al. Structure-activity relationships for halobenzene induced cytotoxicity in rat and human hepatoctyes. Chem Biol Interact 165:165-174 (2007) https://doi.org/10.1016/j.cbi.2006.12.004
- Decker, T. & Lohmann-Matthes, M. A quick and simple method for the quantitation of lactate dehydrogenase release in measurements of cellular cytotoxicity and tumor necrosis factor (TNF) activity. J Immunol Meth 15:61-69 (1988) https://doi.org/10.1016/0022-1759(88)90310-9
- Strubelt, O. et al. The toxic and metabolic effects of 23 aliphatic alcohols in the isolated perfused rat liver. Toxicol Sci 49:133-142 (1999) https://doi.org/10.1093/toxsci/49.1.133
- Fotakis, G. & Timbrell, J. A. In vitro cytotoxicity assays: comparison of LDH, neutral red, MTT, and protein assay in hepatoma cell lines following exposure to cadmium chloride. Toxicol Lett 160:171-177 (2005) https://doi.org/10.1016/j.toxlet.2005.07.001
- Konjevic, G. et al. Correction of the original lactate dehydrogenase (LDH) release assay for the evaluation of NK cell cytotoxicity. J Immunol Methods 200:199-201 (1997) https://doi.org/10.1016/S0022-1759(96)00194-9
- Cronin, M. T. D. et al. The importance of hydrophobicity and electrophilicity descriptors in mechanistically-based QSARs for toxicological endpoints. SAR QSAR Environ Res 13:167-176 (2002) https://doi.org/10.1080/10629360290002316
- Eriksson, L. et al. Modelling the cytotoxicity of halogenated aliphatic hydrocarbons. Quantitative structureactivity relationships for the IC50 to human HeLa cells. Quant Struct-Act Relat 12:124-131 (1993) https://doi.org/10.1002/qsar.19930120203
- Eisenberg, A. & Eu, B. C. Mechanical spectroscopy: An introductory review. Ann Rev Mater Sci 6:335-359 (1976) https://doi.org/10.1146/annurev.ms.06.080176.002003
- Hansch, C. & Leo, A. Exploring QSAR: Fundamentals and Applications in Chemistry and Biology. ACS Professional Reference Book. American Chemical Society 1:557-1037 (1995)
-
Babij, C. & Poe, A. J. Deconstruction of Taft's
$\sigma^{\ast}$ parameter: QSAR meets QALE. J Phys Org Chem 17:162-167 (2004) https://doi.org/10.1002/poc.708 - Hansch, C. et al. A survey of Hammett substituent constants and resonance and field parameters. Chem Rev 91:165-195 (1991) https://doi.org/10.1021/cr00002a004
- Consonni, V. et al. Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors: 1. Theory of the novel 3D molecular descriptors. Chem Inf Comput Sci 42:682-692 (2002) https://doi.org/10.1021/ci015504a
- Hemmateenjad, B. et al. A mechanistic QSAR study on the leishmanicidal activity of some 5-substituted- 1,3,4-thiadiazole derivatives. Chemical Biology and Drug Design 69:435-443 (2007) https://doi.org/10.1111/j.1747-0285.2007.00523.x
- Nakagawa, Y. & Tayama, S. Metabolism and cytotoxicity of bisphenol A and other bisphenols in isolated rat hepatocytes. Arch Toxicol 74:99-105 (2000) https://doi.org/10.1007/s002040050659
- Lueken, A. et al. Synergistic DNA damage by oxidative stress (induced by H2O2) and nongenotoxic environmental chemicals in human fibroblasts. Toxicol Lett 147:35-43 (2004) https://doi.org/10.1016/j.toxlet.2003.10.020
- Bashford, L. & Knox, P. Membrane-mediated cytotoxicity: From biophysics to medicine. BioEssays 5: 134-135 (2005) https://doi.org/10.1002/bies.950050311
- Harman, C. et al. Uptake rates of alkylphenols, PAHs and carbazoles in semipermeable membrane devices (SPMDs) and polar organic chemical integrative samplers (POCIS). Chemosphere 72:1510-1516 (2008) https://doi.org/10.1016/j.chemosphere.2008.04.091
- Todeschini, R. & Consonni, V. Handbook of Molecular Descriptors, Wiley-VCH Weinheim, Germany, p. 667 (2000)
- Todeschini, R. et al. Software for Regression and Classification Models by Genetic Alghorithms. In Nature-inspired Methods in Chemometrics: Genetic Alghortims and Artificial Neural Networks (Leardi, R., ed.), Elsevier 374-385 (2003)
- Gramatica, P. Principles of QSAR models validation: internal and external. QSAR Comb Sci 26:694-701 (2007) https://doi.org/10.1002/qsar.200610151