Toxicological evaluation of complex mixtures by pattern recognition: correlating chemical fingerprints to mutagenicity.
نویسندگان
چکیده
We describe the use of pattern recognition and multivariate regression in the assessment of complex mixtures by correlating chemical fingerprints to the mutagenicity of the mixtures. Mixtures were 20 organic extracts of exhaust particles, each containing 102-170 individual compounds such as polycyclic aromatic hydrocarbons (PAHs), nitro-PAHs, oxy-PAHs, and saturated hydrocarbons. Mixtures were characterized by full-scan GC-MS (gas chromatography-mass spectrometry). Data were resolved into peaks and spectra for individual compounds by an automated curve resolution procedure. Resolved chromatograms were integrated, resulting in a predictor matrix that was used as input to a principal component analysis to evaluate similarities between mixtures (i.e., classification). Furthermore, partial least-squares projections to latent structures were used to correlate the GC-MS data to mutagenicity, as measured in the Ames Salmonella assay (i.e., calibration). The best model (high r2 and Q2) identifies the variables that co-vary with the observed mutagenicity. These variables may subsequently be identified in more detail. Furthermore, the regression model can be used to predict mutagenicity from GC-MS chromatograms of other organic extracts. We emphasize that both chemical fingerprints as well as detailed data on composition can be used in pattern recognition.
منابع مشابه
International issues on human health effects of exposure to chemical mixtures.
In this article, we highlight new developments and recent studies concerning adverse human health effects related to chemical mixtures. One group of activities comprises the development of a new computer program for analyzing mixture studies and a mathematical model as a basis for combination rules that predict the toxicity of mixtures. Other new activities in the area of experimental studies a...
متن کاملEvaluation of Mutagenic Potentials of Some Food Additives by Ames Test
Some chemicals used by human such as food additives are mutagenic and mutagenicity effects analysis of them is very important because of considerable consumption by man. One of the most common methods used in the recognition of the chemicals' mutagenicity is Salmonella Typhimurium Reverse Mutation (Ames) test. The purpose of the present study is mutagenicity effects analysis of sodium nitrite, ...
متن کاملMutagenicity of an aged gasworks soil during bioslurry treatment
This study investigated changes in the mutagenic activity of organic fractions from soil contaminated with polycyclic aromatic hydrocarbons (PAHs) during pilot-scale bioslurry remediation. Slurry samples were previously analyzed for changes in PAH and polycyclic aromatic compound content, and this study examined the correspondence between the chemical and toxicological metrics. Nonpolar neutral...
متن کاملPattern Recognition of Chemical Fingerprints from Large-Scale Databases of Molecules and Reactions
Abstract Chemical fingerprints represent molecules and reactions based on physical properties or hash functions, in order to facilitate quantitative evaluation and comparison. Using large-scale fingerprint data, we present how unsupervised pattern recognition reveals systematic variation and enables efficient classifications. We applied principal component analysis (PCA) and multiple correspond...
متن کاملA high-yield sampler for toxicological characterization of complex mixtures in combustion effluents.
Combustion sampling for toxicological assessment often requires that large (greater than 100 mg) lots of complex organic mixtures of wide volatility range be rapidly recovered from high temperature gases without contamination. A new sampler, meeting these criteria for studies of public health interest, has been developed and demonstrated. The device provides high sampling rates and intimate con...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Environmental Health Perspectives
دوره 110 شماره
صفحات -
تاریخ انتشار 2002