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Nursing managers and staff RNs must work together to manage documentation costs. The FACT Charting system realized one-time savings of approximately $500,000 through the redesign of repetitive, redundant forms and through increased efficiency using flow sheets and concise narrative notes. [ABSTRACT FROM AUTHOR]

A wide range of physicochemical properties based on molecular topology, size and shape, and semi-empirical molecular orbital theory were calculated for a variety of dermal and respiratory sensitizers, as well as some non-active substances. Compounds were randomly selected to belong to a training set of substances (approximately 90%) for development of quantitative structure-activity relationship (QSAR) models or to a test set (approximately 10%) for testing the models. A choice was made of those descriptors which were related to sensitization using standard statistics. Pattern recognition methods were then utilized to identify the combination of properties that provided the greatest contribution to the observed biological effect. Principal components (PC) analysis was then performed on the most important properties. The models derived were then applied to a test set of known sensitizers to predict their class. For dermal and respiratory sensitizers respectively, the PC model classified five (100%) of the R-43 active and two (100%) of the R42-active test set compounds correctly. Analysis of the PC loadings showed that the most useful properties distinguishing respiratory and/or dermal sensitizers from inactive substances were the molecular orbital-based terms.

1. The relationship between the in vivo metabolism of substituted anilines, in particular N-acetylation and subsequent formation of oxanilic acids, and their molecular physico-chemical properties has been investigated using computational chemistry and pattern-recognition methods. The methods revealed that the physico-chemical properties most important for N-acetylation and subsequent oxanilic acid formation were electronic descriptors based on partial atomic charges and the susceptibility of the molecules to nucleophilic attack at certain ring positions. 2. The calculated partial atom charge on the amine nitrogen was the parameter most important for predicting that an aniline would be N-acetylated. The calculated nucleophilic susceptibility of the aromatic carbon para to the amino group (NS4) was the most significant parameter for determining oxanilic acid formation following N-acetylation. Thus, highly electron-withdrawing groups substituted at this position gave higher nucleophilic susceptibilities that were related to the presence of an oxanilic acid metabolite. 3. If the parameters relating to N-acetylation were modified by other electron-withdrawing groups in the ring (particularly at the position ortho to the amino group), then acetylation and subsequent oxanilic acid formation did not occur. The introduction of groups that allow the possibility of competing oxidative metabolic pathways elsewhere in the molecule (e.g. CH(3)) also affected the production of oxanilic acids. 4. Using chemometric analysis of the computed physico-chemical properties, the result has been the generation of a model that classifies the metabolism of a number of anilines. This could be used to predict the acetylation and oxanilic formation propensity of a number of substituted anilines whose metabolism was unknown to the system, demonstrating that such techniques may be of use for predicting metabolism and hence could provide support for rational drug design.

Quantitative structure-toxicity relationships (QSTR's) are derived for an extensive series of halogenated benzenes, anilines, phenols, nitrobenzenes, toluenes and other substituted benzenes against Vibrio fischeri using a wide range of whole molecule and atom-based descriptors derived from semi-empirical molecular-orbital calculations. In terms of direct statistical correlation with toxicity it was found that the molar refractivity was the most important parameter, closely followed by the solvent accessible surface area of the compound. The accuracy of these descriptors in fitting the numerous fluoro- and chloro-mono-aromatic compounds was compared with bromine and iodine analogues, where the 'best' descriptors for the former were found in general to be less accurate for the latter in the case of multi-halogen substitution. The equations obtained were also used to classify the compounds into narcosis-based mechanisms of toxicity and those with respiratory uncoupling potential. A combination of the molar refractivity and the nucleophilic susceptibility of one of the meta ring carbons predicted the toxicity of the halo-benzenes and toluenes, along with anisoles, benzonitriles, nitrobenzenes and most of the anilines. The relevance of these descriptors to developing coherent and more generally applicable models for QSTR's of mono-aromatic compounds to other species in environmental toxicology is discussed.

Literature data on the toxicity of chlorophenols for three luminescent bacteria (Vibrio fischeri, and the lux-marked Pseudomonas fluorescens 10586s pUCD607 and Burkholderia spp. RASC c2 (Tn4431)) have been analyzed in relation to a set of computed molecular physico-chemical properties. The quantitative structure-toxicity relationships of the compounds in each species showed marked differences when based upon semi-empirical molecular-orbital molecular and atom based properties. For mono-, di- and tri-chlorophenols multiple linear regression analysis of V. fischeri toxicity showed a good correlation with the solvent accessible surface area and the charge on the oxygen atom. This correlation successfully predicted the toxicity of the heavily chlorinated phenols, suggesting in V. fischeri only one overall mechanism is present for all chlorophenols. Good correlations were also found for RASC c2 with molecular properties, such as the surface area and the nucleophilic super-delocalizability of the oxygen. In contrast the best QSTR for P. fluorescens contained the 2nd order connectivity index and ELUMO suggesting a different, more reactive mechanism. Cross-species correlations were examined, and between V. fischeri and RASC c2 the inclusion of the minimum value of the nucleophilic susceptibility on the ring carbons produced good results. Poorer correlations were found with P. fluorescens highlighting the relative similarity of V. fischeri and RASC c2, in contrast to that of P. fluorescens.

Few studies have explored the phenomenon of pain in people with severe cognitive impairment. Pain assessment, which depends primarily on people's ability to describe dimensions of pain, becomes problematic when clients' cognitive impairment is so severe they cannot respond to pain assessment tools. The purpose of this study was to describe the phenomenon of pain for a subgroup of aggressive cognitively impaired nursing home residents who were enrolled in a larger study of aggressive behavior. To determine if pain was a possible factor influencing aggression, information was sought from five sources: family members, nursing assistant (NA) caregivers, medical record listings of pain-related diagnoses, use of analgesics, and observations of aggressive behaviors. Families reported pain in 44% of subjects, while NAs reported pain in 66% of subjects. Seventy-six percent of subjects had one or more pain-causing diagnoses. Sixty-four percent of subjects whose family members thought they may have pain were being treated with analgesics, compared to 44% of subjects whose NA reported they may be experiencing pain. Aggression scores were significantly higher in subjects who had two or more pain-related diagnoses and in subjects with arthritis. Nurses who are aware of a history of pain, reports of pain by families and caregivers, presence of pain-related medical diagnoses, and who realize pain may be a trigger for aggressive behavior may be more likely to recognize pain in cognitively impaired older adults. Better pain assessment should lead to improved treatment of pain in this population.