Distribution and risk assessment of selected organochlorine pesticides in Kyzyl Kairat village from Kazakhstan.

Concentrations of selected organochlorine pesticides (OCPs), i.e., 4,4'-dichlorodiphenyltrichloroethane (p,p'-DDT), its metabolites (p,p'-DDE, p,p'-DDD), and hexachlorocyclohexanes (HCHs), have been determined in 100 soil samples collected from a contaminated site centered around a former storehouse in the Kyzyl Kairat village, Almaty region, Kazakhstan, which constitutes an exemplary case example. The OCPs were observed in all analyzed soil samples, with predominance of α-HCH, p,p'-DDD, p,p'-DDE, and p,p'-DDT. Total concentrations ranged from 1.38 to 11,100 µg kg(-1) with an average value of 1040 µg kg(-1) for DDT and its metabolites and 0.1 to 438 µg kg(-1) with an average value of 24 µg kg(-1) for HCHs. The observed concentrations of the OCPs were found to be in agreement with previous studies and are rationalized in terms of the possible degradation pathways of DDTs and HCHs. Spatial distribution patterns of OCPs are elucidated by contour maps. Observed concentrations of the OCPs were used to evaluate the cancer risk to humans via ingestion, dermal contact, and inhalation of soil particles. The cancer risk mainly occurs from ingestion, whereas dermal exposure contributes to a minor extent to the total cancer risk. The risk associated with inhalation was found to be negligible. The total cancer risk for the studied OCPs were found to be p,p'-DDT ˃ p,p'-DDE ˃ p,p'-DDD ˃ α-HCH ˃ ß-HCH ˃ γ-HCH.

Health Risk Assessment of Nitrate in Drinking Water with Potential Source Identification: A Case Study in Almaty, Kazakhstan.

Infant mortality in Kazakhstan is six times higher compared with the EU. There are several reasons for this, but a partial reason might be that less than 30% of Kazakhstan's population has access to safe water and sanitation and more than 57% uses polluted groundwater from wells that do not comply with international standards. For example, nitrate pollution in surface and groundwater continues to increase due to intensified agriculture and the discharge of untreated wastewater, causing concerns regarding environmental and human health. For this reason, drinking water samples were collected from the water supply distribution network in eight districts of Almaty, Kazakhstan, and water quality constituents, including nitrate, were analyzed. In several districts, the nitrate concentration was above the WHO and Kazakhstan's maximum permissible limits for drinking water. The spatial distribution of high nitrate concentration in drinking water was shown to be strongly correlated with areas that are supplied with groundwater, whereas areas with lower nitrate levels are supplied with surface water sources. Based on source identification, it was shown that groundwater is likely polluted by mainly domestic wastewater. The health risk for infants, children, teenagers, and adults was assessed based on chronic daily intake, and the hazard quotient (HQ) of nitrate intake from drinking water was determined. The non-carcinogenic risks increased in the following manner: adult < teenager < child < infant. For infants and children, the HQ was greater than the acceptable level and higher than that of other age groups, thus pointing to infants and children as the most vulnerable age group due to drinking water intake in the study area. Different water management options are suggested to improve the health situation of the population now drinking nitrate-polluted groundwater.

GC-MS and GC-NPD Determination of Formaldehyde Dimethylhydrazone in Water Using SPME.

Formaldehyde dimethylhydrazone (FADMH) is one of the important transformation products of residual rocket fuel 1,1-dimethylhydrazine (1,1-DMH). Thus, recent studies show that FADMH toxicity is comparable to that of undecomposed 1,1-DMH. In this study, a new method for quantification of FADMH in water based on solid phase microextraction (SPME) in combination with gas chromatography (GC) with mass spectrometric (MS) and nitrogen-phosphorus detection (NPD) is presented. Effects of SPME fiber coating type, extraction and desorption temperatures, extraction time, and pH on analyte recovery were studied. The optimized method used 65 micron polydimethylsiloxane/divinylbenzene fiber coating for 1 min headspace extractions at 30 °C. Preferred pH and desorption temperature from the SPME fiber are >8.5 and 200 °C, respectively. Detection limits were estimated to be 1.5 and 0.5 µg L(-1) for MS and NPD, respectively. The method was applied to laboratory-scale experiments to quantify FADMH. Results indicate applicability for in situ sampling and analysis and possible first-time detection of free FADMH in water.

Partial Order in Environmental Chemistry.

BACKGROUND: The theory of partial order is a branch of Discrete Mathematics and is often seen as pretty esoteric. However, depending on a suitable definition of an order relation, partial order theory has some statistical flavor. Here we introduce the application of partial order for environmental chemistry. OBJECTIVE: We showed that partial order is an instrument, which at the same time, has both data exploration - and evaluation potency. METHODS: The partial order theory was applied in this study. It depends on four indicators which describe the environmental hazards of chemicals. RESULTS: Nineteen organic chemicals were found within a monitoring study in the German river Main and were taken as an exemplary case. The results indicated that chemicals can have a high risk on the environment, however, the type of risk is different and should not conceptually merge into a single quantity. CONCLUSION: Partial order theory is of help to define different regulations and environmental management plans.

A QSAR/QSTR study on the human health impact of the rocket fuel 1,1-dimethyl hydrazine and its transformation products Multicriteria hazard ranking based on partial order methodologies.

The possible impact of the rocket fuel 1,1-dimethyl hydrazine (heptyl) (1) and its transformation products on human health has been studied using (Quantitative) Structure Activity/Toxicity ((Q)SAR/(Q)STR) modelling, including both ADME models and models for acute toxicity, organ specific adverse haematological effects, the cardiovascular and gastrointestinal systems, the kidneys, the liver and the lungs, as well as a model predicting the biological activity of the compounds. It was predicted that all compounds studied are readily bioavailable through oral intake and that significant amounts of the compounds will be freely available in the systemic circulation. In general, the compounds are not predicted to be acutely toxic apart from hydrogen cyanide, whereas several compounds are predicted to cause adverse organ specific human health effects. Further, several compounds are predicted to exhibit high probabilities for potential carcinogenicity, mutagenicity, teratogenicity and/or embryotoxicity. The compounds were ranked based on their predicted human health impact using partial order ranking methodologies that highlight which compounds on a cumulative basis should receive the major attention, i.e., N-nitroso dimethyl amine, 1,1,4,4-tetramethyl tetrazene, trimethyl, trimethyl hydrazine, acetaldehyde dimethyl hydrazone, 1, 1-formyl 2,2-dimethyl hydrazine and formaldehyde dimethyl hydrazone, respectively.

The interplay between QSAR/QSPR studies and partial order ranking and formal concept analyses.

The often observed scarcity of physical-chemical and well as toxicological data hampers the assessment of potentially hazardous chemicals released to the environment. In such cases Quantitative Structure-Activity Relationships/Quantitative Structure-Property Relationships (QSAR/QSPR) constitute an obvious alternative for rapidly, effectively and inexpensively generatng missing experimental values. However, typically further treatment of the data appears necessary, e.g., to elucidate the possible relations between the single compounds as well as implications and associations between the various parameters used for the combined characterization of the compounds under investigation. In the present paper the application of QSAR/QSPR in combination with Partial Order Ranking (POR) methodologies will be reviewed and new aspects using Formal Concept Analysis (FCA) will be introduced. Where POR constitutes an attractive method for, e.g., prioritizing a series of chemical substances based on a simultaneous inclusion of a range of parameters, FCA gives important information on the implications associations between the parameters. The combined approach thus constitutes an attractive method to a preliminary assessment of the impact on environmental and human health by primary pollutants or possibly by a primary pollutant well as a possible suite of transformation subsequent products that may be both persistent in and bioaccumulating and toxic. The present review focus on the environmental - and human health impact by residuals of the rocket fuel 1,1-dimethylhydrazine (heptyl) and its transformation products as an illustrative example.

After Salisbury Nerve Agents Revisited.

In March 2018 the term Novichok (Hoвичoκ) became publically known following an attempted murder of a former Russian spy in Salisbury, UK. Novichok is the name of a group of nerve agents secretly produced by Russia in the later stages of the Cold War. These compounds were never declared under the Chemical Weapons Convention and very little is known about the actual identity and characteristics of these compounds. Structures of some of the Novichoks have been reported by a former Russian chemist, Vil Mirzayanov, previously working at the Russian State Scientific Research Institute of Organic Chemistry and Technology (GOSNIIOKhT). It was in this context claimed that at least two compounds of the Novichok family, known as Novichok-5 and Novichok-7 were 5-8 times more potent than the hitherto most toxic nerve agent, VX. The present study elucidates, applying a series of QSAR models toxicity, skin permeation, pharmacokinetic aspects as well as the environmental fate of a series of Novichoks. Virtually the results from the different studies related to human health point in the same direction, i. e., the Novichoks are significantly less toxic than VX and the skin permeation much lower and less efficient than observed for VX. Hence, the claim by Mirzayanov could not be substantiated.

Assessment of chemicals applying partial order ranking techniques.

This review summarizes the use of partial order ranking (POR) techniques for the assessment of chemicals. Simple partial order ranking may advantageously be applied to give the single chemicals investigated an identity in relation to other substances. Thus, it constitutes an effective tool for the prioritization of chemicals, e.g., based on their PBT (Persistence, Bioaccumulating, Toxicity) characteristics. In more elaborate cases where a larger number of descriptors are taken into account, e.g., comprising physico-chemical characteristics, atmospheric parameters, geospecific factors, and possibly socio-economic factors, hierarchical partial order ranking (HPOR) may be applied. Thus, in a first ordering step, a series of meta-descriptors are generated that later subsequently may be used as descriptors in subsequent ordering. HPOR allows a sensible ranking model even if a relatively high number of descriptors are included. Finally, accumulation partial order ranking (APOR) is illustrated. Accumulating partial APOR is a technique where data from a series of individual tests of various characteristics are aggregated while maintaining the basics of the partial order ranking methodology. APOR offers prioritization based on mutual probabilities derived from the aggregated data. Alternatively, prioritization may be achieved based on averaged ranks derived from the APOR. The application APOR is demonstrated by an assessment of a series of potential PBT substances. In all cases, an absolute ranking can be achieved based on the average ranks of the single substances. Alternatively, ranking probabilities can be derived.

Assessing and Grouping Chemicals Applying Partial Ordering Alkyl Anilines as an Illustrative Example.

AIM AND OBJECTIVE: In chemistry, there is a long tradition in classification. Usually, methods are adopted from the wide field of cluster analysis. The present study focusses on the application of partial ordering methodology for the classification of 21 alkyl substituted anilines. MATERIALS AND METHODS: The analyses are based on the concepts from partial order methodology and cluster analyses. Here, with the example of 21 alkyl anilines, we show that concepts taken out from the mathematical discipline of partially ordered sets may be applied for classification. The chemical compounds are described by a multi-indicator system. For the present study four indicators, mainly taken from the field of environmental chemistry were applied and a graph of the ordering (Hasse diagram) was constructed. RESULTS: A Hasse diagram is an acyclic, transitively reduced, triangle-free graph that may have several graph-theoretical components. The Hasse diagram has been directed from a structural chemical point of view. Two cluster analysis methods are applied (K-means and a hierarchical cluster method) and compared with the results from the Hasse diagram. In both cases, the partitioning of the set of 21 compounds by the component structure of the Hasse diagram appears to be better interpretable. CONCLUSION: It is shown that the partial ordering approach indeed can be used for classification in the present case. However, it must be clearly stated that a guarantee for meaningful results, in general, cannot be given. For that, further theoretical work is needed.

Use of partial order in environmental pollution studies demonstrated by urban BTEX air pollution in 20 major cities worldwide.

Urban air pollution with benzene, toluene, ethyl benzene and xylenes (BTEX) is a common phenomenon in major cities where the pollution mainly originates from traffic as well as from residential heating. An attempt to rank cities according to their BTEX air pollution is not necessarily straight forward as we are faced with several individual pollutants simultaneously. A typical procedure is based on aggregation of data for the single compounds, a process that not only hides important information but is also subject to compensation effects. The present study applies a series of partial ordering tools to circumvent the aggregation. Based on partial ordering, most important indicators are disclosed, and an average ranking of the cities included in the study is derived. Since air pollution measurements are often subject to significant uncertainties, special attention has been given to the possible effect of uncertainty and/or data noise. Finally, the effect of introducing weight regimes is studied. In a concluding section the gross national income per person (GNI) is brought into play, demonstrating a positive correlation between BTEX air pollution and GNI. The results are discussed in terms of the ability/willingness to combat air pollution in the cities studied. The present study focuses on Almaty, the largest city in Kazakhstan and compares the data from Almaty to another 19 major cities around the world. It is found that the benzene for Almaty appears peculiar high. Overall Almaty appears ranked as the 8th most BTEX polluted city among the 20 cities included in the study.

A preliminary assessment of the potential environmental and human health impact of unsymmetrical dimethylhydrazine as a result of space activities.

A preliminary assessment of the potential environmental and human health impact of UDMH as a result of space activities has been carried out applying a theoretical approach in comparison with selected experimental data. The theoretical framework includes QSAR, ADME and PASS modelling as well as studies on the possible atmospheric dispersion of UDMH as calculated applying the OML-Multi model. The possible impact on the environment and the human health has been elucidated and it has been concluded that UDMH especially inside the fall region of burned-out rocket stages constitute a significant threat to both environmental and human health, the latter as a results of the carcinogenic, mutagenic, convulsant, teratogenic and embryotoxic characteristics of UDMH in addition to the general toxic characteristics of the compound.

Simple and accurate quantification of BTEX in ambient air by SPME and GC-MS.

Benzene, toluene, ethylbenzene and xylenes (BTEX) comprise one of the most ubiquitous and hazardous groups of ambient air pollutants of concern. Application of standard analytical methods for quantification of BTEX is limited by the complexity of sampling and sample preparation equipment, and budget requirements. Methods based on SPME represent simpler alternative, but still require complex calibration procedures. The objective of this research was to develop a simpler, low-budget, and accurate method for quantification of BTEX in ambient air based on SPME and GC-MS. Standard 20-mL headspace vials were used for field air sampling and calibration. To avoid challenges with obtaining and working with 'zero' air, slope factors of external standard calibration were determined using standard addition and inherently polluted lab air. For polydimethylsiloxane (PDMS) fiber, differences between the slope factors of calibration plots obtained using lab and outdoor air were below 14%. PDMS fiber provided higher precision during calibration while the use of Carboxen/PDMS fiber resulted in lower detection limits for benzene and toluene. To provide sufficient accuracy, the use of 20mL vials requires triplicate sampling and analysis. The method was successfully applied for analysis of 108 ambient air samples from Almaty, Kazakhstan. Average concentrations of benzene, toluene, ethylbenzene and o-xylene were 53, 57, 11 and 14µgm(-3), respectively. The developed method can be modified for further quantification of a wider range of volatile organic compounds in air. In addition, the new method is amenable to automation.

Evaluation of analytical performance based on partial order methodology.

Classical measurements of performances are typically based on linear scales. However, in analytical chemistry a simple scale may be not sufficient to analyze the analytical performance appropriately. Here partial order methodology can be helpful. Within the context described here, partial order analysis can be seen as an ordinal analysis of data matrices, especially to simplify the relative comparisons of objects due to their data profile (the ordered set of values an object have). Hence, partial order methodology offers a unique possibility to evaluate analytical performance. In the present data as, e.g., provided by the laboratories through interlaboratory comparisons or proficiency testings is used as an illustrative example. However, the presented scheme is likewise applicable for comparison of analytical methods or simply as a tool for optimization of an analytical method. The methodology can be applied without presumptions or pretreatment of the analytical data provided in order to evaluate the analytical performance taking into account all indicators simultaneously and thus elucidating a "distance" from the true value. In the present illustrative example it is assumed that the laboratories analyze a given sample several times and subsequently report the mean value, the standard deviation and the skewness, which simultaneously are used for the evaluation of the analytical performance. The analyses lead to information concerning (1) a partial ordering of the laboratories, subsequently, (2) a "distance" to the Reference laboratory and (3) a classification due to the concept of "peculiar points".

Phthalates, nonylphenols and LAS in an alternately operated wastewater treatment plant--fate modelling based on measured concentrations in wastewater and sludge.

The performance of an alternately operated activated sludge wastewater treatment plant (WWTP) has been investigated with respect to six phthalates, nonylphenol (NP) and nonylphenol diethoxylate (NPDE) and linear alkylbenzene sulphonates (LAS). Samples of raw sewage, primary and secondary sludge and treated water were collected during an 8-day period in May 1999 and analysed for dissolved and sorbed substances. To evaluate the system performance with respect to substance removal through biodegradation and sorption to sludge the measured data were applied in a model describing the different bioreactors as one single reactor, corresponding to the concepts of, e.g. SimpleTreat. The most abundant of the investigated phthalates was di-(2-ethylhexyl)-phthalate (DEHP) with a measured mean inlet flow of 240g/day. Two percent of this amount was found in the treated water, 70% was biodegraded and 28% was found in the sludge. For LAS the mean inlet flow was 20,300g/day, of which less than 1% was found in the treated water, 84% was biodegraded and 15% was found in the sludge. The mean inlet flow of NP and NPDE was 44 and 590g/day, of which 4% and 2% was found in the treated water, 80% was biodegraded for both substances, and 16% and 18% was found in the sludge, respectively. The WWTP removal of the investigated substances was thus high compared to other studies of conventional activated sludge WWTPs. The simple model set-up presents a strong tool for predicting substance removal and system sensitivity related to changes in the inlet conditions, such as concentrations and flow. Furthermore, it allows the inclusion of complex alternately operated WWTPs in risk assessment tools such as e.g. SimpleTreat.

Phthalates and nonylphenols in profiles of differently dressed soils.

The concentrations of nonylphenols and phthalates in depth profiles of eight differently dressed, fertilised and cultured fields were investigated. The fields were typical for Danish agriculture and comprised an uncultured location, two manured fields, an artificially fertilised field and three fields amended with different amounts of sewage sludge. In addition, a location receiving run-off from a sewage sludge storage facility were investigated. At each location, two 50 cm vertical soil cores were taken, divided into sections of 10 cm each and analysed for nonylphenols and phthalates by high-resolution mass spectrometry. Di-(2-ethylhexyl)-phthalate (DEHP) was the most abundant phthalate in all samples whereas Di-(n-butyl)-phthalate (DBP) played a minor role. Nonylphenols occurred in significant concentrations only in soil samples exposed to high amounts of sludge and at the run-off location. A close relationship was found between the concentrations of contaminants in the soil samples and the method of dressing. The concentrations were low at comparable levels in the soil samples from the artificially fertilised field and in the fields amended with low amounts of sludge, as well as in the manured fields. Remarkably, these concentrations did not differ significantly from the level in an uncultured recreational preserved area, which was used as a reference. In contrast, much higher levels of contaminants were found in the soil samples from fields exposed to high amounts of sludge. We must conclude that sludge amendment below a certain limit does not lead to elevated levels of nonylphenols and phthalates in the soils, whereas heavy sludge amendment leads to the accumulation of these contaminants. For the vertical distribution of substances in the soils, an influence of soil characteristics on the concentration profile was noted. Thus, in soils with visible clay in the upper layers, a DEHP maximum occurred at a depth of 10-20 cm, whereas in most sandy soils no such maximum was observed. A 2-year time trend study of the highly sludge amended soil showed no measurable reduction in the substances during this period. The time study further suggested a downward movement of the DEHP maximum of approximately 10 cm per year.

Linear alkylbenzene sulfonates (LAS) in the terrestrial environment.

The occurrence of linear alkylbenzene sulfonates (LAS) in a series of soil samples originating from the municipality of Roskilde has been studied. The study includes soil samples from eight different locations with different histories: a preserved natural area that has not been cultured for 50-100 years, a soil that has been ecologically cultured for 40 years, a soil sustainably manured in ecologically culture for 5 years (formerly conventionally cultured) and a soil that has been conventionally cultured using artificial fertilizer. In addition, a soil was studied that had been sludge amended by applying medium amounts of sludge as well as a soil that has been amended with high amounts of sludge for a 25-year period. In the latter case, the sludge amendment was abandoned 6 years before the first sampling, followed by the application of artificial fertilizers. Finally, a meadow in the run-off zone from a sludge storage area was included in the investigations. In addition to the soil samples, selected samples of the applied sludge and other fertilizers were analyzed for their possible content of LAS. Apart from the location where the soil had been heavily sludge-amended and the location situated in the run-off zone of the sludge storage, concentrations of LAS in all soil samples were found to be below approximately 1 mg/kg, which is well below the proposed preliminary soil quality criteria for LAS of 5 mg/kg. On the other hand, the study unambiguously disclosed that in the case of heavy sludge amendment, the proposed soil quality criteria might well be exceeded.

Model description of an alternately operated wastewater treatment plant--evaluation of the applicability of SimpleTreat.

Alternately operated wastewater treatment plants (WWTPs) are fundamentally different compared to conventional activated sludge WWTPs with respect to flow patterns and aeration in the biological reactors. Several model applications exist for conventional WWTPs, e.g. SimpleTreat, and in this study the effect of substituting a complex discontinuous operation, involving alternating degradation and flow conditions between two reactors, with one single bioreactor with continuos flow (SimpleTreat) has been investigated by setting up two models representing the respective operation schemes. The discontinuous operation induces fluctuations in the outlet concentrations that are not modelled with the single bioreactor model, however, the fluctuations and the associated uncertainties were found to be insignificant compared to the influence of the input parameter uncertainties on the model results. An empirical relationship between an aggregate pseudo-1st order degradation rate for the single bioreactor model and realistic aerobic and anoxic 1st order degradation rates, respectively, has been established. When using this aggregate degradation rate in the single bioreactor model an outlet concentration can be calculated that deviates no more than 2% from the mean outlet concentration from the alternating operation model. For substances with aerobic half-lives longer than approximately 2 h, which is valid for many chemical substances, the aggregate 1st order degradation rate can be set equal to the aerobic 1st order degradation rate.

Comparison of the combined monitoring-based and modelling-based priority setting scheme with partial order theory and random linear extensions for ranking of chemical substances.

The combined monitoring-based and modelling-based priority setting scheme (COMMPS) used to establish a priority setting list within the EU Water Framework Directive plays a major role in the European environmental policy on chemical substances. The COMMPS procedure can be classified as a so-called scoring method. The applied functional relationship and weight factors are established based on expert judgement, which unfortunately appears to be vulnerable to subjective inputs. In this study an alternative priority setting methods based on partial order theory (POT) and random linear extensions (RLE) is suggested and compared to the COMMPS procedure. The POT/RLE is characterised as being based on fewer assumptions concerning functional relationships and does not apply weighting factors. Using the POT/RLE methodology a different ranking result occur than when using the COMMPS procedure. Eight of the top 20 substances from the COMMPS procedure are not ranked within the top 20 when using POT/RLE. From the viewpoint of environmental protection, especially the substances that have been given low priority in the COMMPS procedure, but a high rank in POT/RLE, are of interest in a regulatory context. These substances are naphthalene, trichloromethane, isoproturon, metolachlor, endosulfan, acenaphthene, alachlor and dichloromethane. An analysis of the ability of the descriptors to separate the single substance discloses that the most significant descriptor is the concentrations detected in the environment. Further, the frequency of detection is not applied as a descriptor in the COMMPS procedure. However, if this descriptor was to be applied the analysis revealed that it would have been the third most significant descriptor.

Reverse quantitative structure-activity relationship for modelling the sorption of esfenvalerate to dissolved organic matter. A multivariate approach.

The sorption of the pyrethroid, esfenvalerate, to the dissolved and/or dispersed fraction of eight different natural humic compounds has been investigated. The dissolved organic matters (DOMs) included in this study originate from ground water, soil pore water, and surface waters. Sorption was modelled at DOM concentration levels where equilibrium partitioning of esfenvalerate between DOM and the aqueous bulk phase prevails. The inherent characteristics of the eight different humic materials, quantified in the preceding paper by Thomsen et al. (2002, this issue (PII: S0045-6535(02)00335-1)), have been used as explanatory variables for modelling this equilibrium partitioning. Using a reverse QSAR approach based on by projection-into-latent-structure regression (PLS-R) inherent sorbent properties determining for the sorption affinity of esfenvalerate to DOM were analysed. For all humic substances a decrease in the DOM-normalised equilibrium-partitioning coefficient, K(DOM), with increasing concentration of DOM was observed. Significant variations in K(DOM) values, as function of the inherent characteristics of the individual humic substances, were found at DOM concentrations of 75 and 100 ppm, respectively. The latter is a strong indication of variations in sorption mechanisms of esfenvalerate to DOM of varying inherent properties. Groupings in the principal property space quantifying DOMs may indicate that separate models are needed for quantifying the equilibrium partitioning to different classes of DOM.

Characterisation of humic materials of different origin: a multivariate approach for quantifying the latent properties of dissolved organic matter.

The inherent chemical properties of eight different dissolved organic matters (DOMs) originating from soil, surface and groundwater have been analysed. The samples consist of isolated fulvic acids (FA), humic acids (HA), and humic substances (HS), i.e. natural mixtures containing a humic and a fulvic fraction. The humic substances have been characterised by elemental analysis, size exclusion chromatography, E2/E3 and E4/E6 UV absorption ratios, and liquid-state 13C-NMR spectroscopy. The information contents of the different analytical methods have been investigated by pattern recognition, i.e. cluster analysis and principal component analysis (PCA). A comparative study of the information contents of DOM descriptors derived from different analytical methods is presented. Through extraction of information content of the individual analytical methods the inherent properties of DOM are quantified. Pattern recognition revealed significant quantitative differences in the inherent properties of DOM of different origin and type. PCA based on the NMR descriptors showed highest explained variance. However, all models showed low robustness due to the limited number of samples. The supervised pattern recognition, i.e. PCA, indicates a classification of DOMs into groups of similar properties by an increase in the number of samples. Furthermore that the number of groups may be higher and more continuously distributed than the conventional classification into fulvic acids, humic acids or humic substances.