Interlaboratory validation of the in vitro eye irritation tests for cosmetic ingredients. (3) Evaluation of the haemolysis test

Okamoto, Yuuko; Ohkoshi, Kenji; Itagaki, Hiroshi; Tsuda, Takanari; Kakishima, Hiroshi; Ogawa, Tadatomo; Kasai, Yutaka; Ohuchi, Junko; Kojima, Hiroshi; Kurishita, Akihiro; Kaneko, Toyozo; Matsushima, Yuko; Iwabuchi, Yoshimi; Ohno, Yasuo

doi:10.1016/s0887-2333(98)00066-6

Cited by 25 publications

(20 citation statements)

References 14 publications

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“…The first important descriptor refers to alcohols, which may cause mild to severe eye irritation. 31–34 There are three druglike index descriptors that are considered to be important in our models. These types of descriptors were created based on Ghose–Viswanadhan–Wendoloski's (GVW) consensus definitions of drug classes.…”

Section: Resultsmentioning

confidence: 99%

Predicting Chemical Ocular Toxicity Using a Combinatorial QSAR Approach

Solimeo

Zhang

Kim

et al. 2012

Chem. Res. Toxicol.

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Regulatory agencies require testing of chemicals and products to protect workers and consumers from potential eye injury hazards. Animal screening, such as the rabbit Draize test, for potential environmental toxicants is time-consuming and costly. Therefore, virtual screening using computational models to tag potential ocular toxicants is attractive to toxicologists and policy makers. We have developed quantitative structure–activity relationship (QSAR) models for a set of small molecules with animal ocular toxicity data compiled by the National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods. The data set was initially curated by removing duplicates, mixtures, and inorganics. The remaining 75 compounds were used to develop QSAR models. We applied both k nearest neighbor and random forest statistical approaches in combination with Dragon and Molecular Operating Environment descriptors. Developed models were validated on an external set of 34 compounds collected from additional sources. The external correct classification rates (CCR) of all individual models were between 72 and 87%. Furthermore, the consensus model, based on the prediction average of individual models, showed additional improvement (CCR = 0.93). The validated models could be used to screen external chemical libraries and prioritize chemicals for in vivo screening as potential ocular toxicants.

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Section: Resultsmentioning

confidence: 99%

Predicting Chemical Ocular Toxicity Using a Combinatorial QSAR Approach

Solimeo

Zhang

Kim

et al. 2012

Chem. Res. Toxicol.

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“…A loss of activity occurs for the surfactants with longer alkyl and spacer chain lengths because they are less water soluble. In this study, the series of 10 carbon atoms in the alkyl chains, C n (CA) 2 , has the biggest tendency to be adsorbed at the bacterial interface, with the result that antimicrobial action occurs at lower concentrations [30]. Moreover, C n (CA) 2 is significantly more active than CAM.…”

Section: Resultsmentioning

confidence: 99%

“…These results demonstrate that the hemolytic power is higher for the compounds with more hydrophobic content, that is, with longer spacer and alkyl chain lengths. A considerable difference exists between the hemolytic potency of these new gemini surfactants and that of those with a quaternary ammonium group in the polar head [30]. Monoquats, which have similar surface activity, are capable of lysing red blood cells at low concentrations (0.05–0.1 mg/L), whereas the C n (CA) 2 series showed hemolytic effects at a concentration range between 8.7 to 110 mg/L.…”

Section: Resultsmentioning

confidence: 99%

Biological properties of arginine‐based gemini cationic surfactants

Pérez

Garcı́a

Ribosa

et al. 2002

Enviro Toxic and Chemistry

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Biological properties of novel gemini (double-chain/double-head) cationic surfactants, Nalpha,Nomega-bis(Nalpha-acylarginine)alpha,omega-alkylendiamides, so-called bis(Args), are reported. The effect of both the alkyl (10 and 12 carbon atoms) and the spacer chain (from 2-10 methylene groups) of bis(Args) on their antimicrobial activity, acute toxicity on Daphnia magna and Photobacterium phosphoreum, and aerobic biodegradability is studied. These surfactants constitute a novel class of chemicals of low toxicity with excellent surface properties and considerable antimicrobial activity. The aquatic toxicity of these compounds is lower than that of the conventional Monoquats. As regards the biodegradation test, the molecules with a spacer chain < or =6 methylene groups can be considered as ready biodegradable. The increase of hydrophobicity in the bis(Args) is a negative structural parameter for their environmental behavior.

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“…This method also has the merit of being rapid and inexpensive. It correlates well with the in vivo method,31 and is particularly valid for the study of surfactants32 and cleaning products containing surfactants.…”

Section: Alternatives To the Eye Irritation Testmentioning

confidence: 59%