Engineering optimization is an actual goal in manufacturing and service industries. In the tutori... more Engineering optimization is an actual goal in manufacturing and service industries. In the tutorial we represented the concept of traditional parametric estimation models (Factorial Design (FD) and Central Composite Design (CCD)) for searching optimal setting parameters of technological processes. Then the 2D mapping method based on Auto Associative Neural Networks (ANN) (particularly, the Feed Forward Bottle Neck Neural Network (FFBN NN)) was described in comparison with traditional methods. The FFBN NN mapping technique enables visualization of all optimal solutions in considered processes due to the projection of input as well as output parameters in the same coordinates of 2D map. This phenomenon supports the more efficient way of improving the performance of existing systems. Comparison of two methods was performed on the bases of optimization of solder paste printing processes as well as optimization of properties of cheese. Application of both methods enables the double check. This increases the reliability of selected optima or specification limits.
Process optimization involves the minimization (or maximization) of an objective function, that c... more Process optimization involves the minimization (or maximization) of an objective function, that can be established from a technical and (or) economic viewpoint taking into account safety of process. The basic idea of the optimization method using neural network (NN) is to replace the model equations (which traditionally obtained using, for example, the surface response design or others methods) by an
Journal of Environmental Science and Health Part C-environmental Carcinogenesis & Ecotoxicology Reviews, 2008
The chemical risk assessment is essesntial part of new chemical legislation registration, evaluat... more The chemical risk assessment is essesntial part of new chemical legislation registration, evaluation, and authorization of chemicals (REACH). The article presents a review of chemical legislation policies in the European Union (EU) and in Russia, and changes in chemicals regulations to meet the requirement of REACH. The risk assessment paradigm, toxicological parameters, safe limits and classification criteria used by different
Journal of Environmental Science and Health Part C-environmental Carcinogenesis & Ecotoxicology Reviews, 2008
The aim of this article is to show the main aspects of quantitative structure activity relationsh... more The aim of this article is to show the main aspects of quantitative structure activity relationship (QSAR) modeling for regulatory purposes. We try to answer the question; what makes QSAR models suitable for regulatory uses. The article focuses on directions in QSAR modeling in European Union (EU) and Russia. Difficulties in validation models have been discussed.
Computational and structural biotechnology journal, 2012
The knowledge-based Toxtree expert system (SAR approach) was integrated with the statistically ba... more The knowledge-based Toxtree expert system (SAR approach) was integrated with the statistically based counter propagation artificial neural network (CP ANN) model (QSAR approach) to contribute to a better mechanistic understanding of a carcinogenicity model for non-congeneric chemicals using Dragon descriptors and carcinogenic potency for rats as a response. The transparency of the CP ANN algorithm was demonstrated using intrinsic mapping technique specifically Kohonen maps. Chemical structures were represented by Dragon descriptors that express the structural and electronic features of molecules such as their shape and electronic surrounding related to reactivity of molecules. It was illustrated how the descriptors are correlated with particular structural alerts (SAs) for carcinogenicity with recognized mechanistic link to carcinogenic activity. Moreover, the Kohonen mapping technique enables one to examine the separation of carcinogens and non-carcinogens (for rats) within a famil...
ABSTRACT The rodent carcinogenicity dataset was compiled from the Carcinogenic Potency Database (... more ABSTRACT The rodent carcinogenicity dataset was compiled from the Carcinogenic Potency Database (CPDBAS) and was applied for the classification of quantitative structure-activity relationship (QSAR) models for the prediction of carcinogenicity based on the counter-propagation artificial neural network (CP ANN) algorithm. The models were developed within EU-funded project CAESAR for regulatory use. The dataset contains the following information: common information about chemicals (ID, chemical name, and their CASRN), molecular structure information (SDF files and SMILES), and carcinogenic (toxicological) properties information: carcinogenic potency (TD50_Rat_mg; carcinogen/noncarcinogen) and structural alert (SA) for carcinogenicity based on mechanistic data. Molecular structure information was used to get chemometrics information to calculate molecular descriptors (254 MDL and 784 Dragon descriptors), which were further used in predictive QSAR modeling. The dataset presented in the paper can be used in future research in oncology, ecology, or chemicals' risk assessment.
Journal of Environmental Science and Health, Part C, 2008
The chemical risk assessment is essesntial part of new chemical legislation registration, evaluat... more The chemical risk assessment is essesntial part of new chemical legislation registration, evaluation, and authorization of chemicals (REACH). The article presents a review of chemical legislation policies in the European Union (EU) and in Russia, and changes in chemicals regulations to meet the requirement of REACH. The risk assessment paradigm, toxicological parameters, safe limits and classification criteria used by different agencies and authorities in different countries are reported. Our investigation also focuses on comparison of chemical risk assessment criteria used in OECD member countries and in Russia. Tendencies in harmonization in accordance with the globally harmonized system of classification and labeling of chemicals (GHS) are discussed.
Textile materials in contact with skin over time acquire spots, unwanted odors associated with lo... more Textile materials in contact with skin over time acquire spots, unwanted odors associated with loss of physical, mechanical and other properties. These processes go because fungi and bacteria growth at the material. Obtaining comfort textiles using a bactericidal/bacteriostatic and fungicid-al/fungistatic treatment for safe human health is actual problem. The aim of our study was determine the effect of betulin, the organic antimicrobial and antifungal agent, obtained from processed wood products. Chemically, betulin is a triterpenoid of lupane structure. It has a pentacyclic ring structure, and hydroxyl groups in positions C3 and C28 (IUPAC name -Lup-20(29)-ene-3β,28-diol). The antibacterial and antifungal effect of cellulose fiber investigated by STANDARD JIS L 1902 for bacteria Escherichia coli and STANDARD AATCC TM 30 (Part III) for fungi Aspergillus niger. The results of research showed growth inhibition of Escherichia coli and Aspergillus niger at the cotton fibers. Method of ...
Engineering optimization is an actual goal in manufacturing and service industries. In the tutori... more Engineering optimization is an actual goal in manufacturing and service industries. In the tutorial we represented the concept of traditional parametric estimation models (Factorial Design (FD) and Central Composite Design (CCD)) for searching optimal setting parameters of technological processes. Then the 2D mapping method based on Auto Associative Neural Networks (ANN) (particularly, the Feed Forward Bottle Neck Neural Network (FFBN NN)) was described in comparison with traditional methods. The FFBN NN mapping technique enables visualization of all optimal solutions in considered processes due to the projection of input as well as output parameters in the same coordinates of 2D map. This phenomenon supports the more efficient way of improving the performance of existing systems. Comparison of two methods was performed on the bases of optimization of solder paste printing processes as well as optimization of properties of cheese. Application of both methods enables the double check. This increases the reliability of selected optima or specification limits.
Process optimization involves the minimization (or maximization) of an objective function, that c... more Process optimization involves the minimization (or maximization) of an objective function, that can be established from a technical and (or) economic viewpoint taking into account safety of process. The basic idea of the optimization method using neural network (NN) is to replace the model equations (which traditionally obtained using, for example, the surface response design or others methods) by an
Journal of Environmental Science and Health Part C-environmental Carcinogenesis & Ecotoxicology Reviews, 2008
The chemical risk assessment is essesntial part of new chemical legislation registration, evaluat... more The chemical risk assessment is essesntial part of new chemical legislation registration, evaluation, and authorization of chemicals (REACH). The article presents a review of chemical legislation policies in the European Union (EU) and in Russia, and changes in chemicals regulations to meet the requirement of REACH. The risk assessment paradigm, toxicological parameters, safe limits and classification criteria used by different
Journal of Environmental Science and Health Part C-environmental Carcinogenesis & Ecotoxicology Reviews, 2008
The aim of this article is to show the main aspects of quantitative structure activity relationsh... more The aim of this article is to show the main aspects of quantitative structure activity relationship (QSAR) modeling for regulatory purposes. We try to answer the question; what makes QSAR models suitable for regulatory uses. The article focuses on directions in QSAR modeling in European Union (EU) and Russia. Difficulties in validation models have been discussed.
Computational and structural biotechnology journal, 2012
The knowledge-based Toxtree expert system (SAR approach) was integrated with the statistically ba... more The knowledge-based Toxtree expert system (SAR approach) was integrated with the statistically based counter propagation artificial neural network (CP ANN) model (QSAR approach) to contribute to a better mechanistic understanding of a carcinogenicity model for non-congeneric chemicals using Dragon descriptors and carcinogenic potency for rats as a response. The transparency of the CP ANN algorithm was demonstrated using intrinsic mapping technique specifically Kohonen maps. Chemical structures were represented by Dragon descriptors that express the structural and electronic features of molecules such as their shape and electronic surrounding related to reactivity of molecules. It was illustrated how the descriptors are correlated with particular structural alerts (SAs) for carcinogenicity with recognized mechanistic link to carcinogenic activity. Moreover, the Kohonen mapping technique enables one to examine the separation of carcinogens and non-carcinogens (for rats) within a famil...
ABSTRACT The rodent carcinogenicity dataset was compiled from the Carcinogenic Potency Database (... more ABSTRACT The rodent carcinogenicity dataset was compiled from the Carcinogenic Potency Database (CPDBAS) and was applied for the classification of quantitative structure-activity relationship (QSAR) models for the prediction of carcinogenicity based on the counter-propagation artificial neural network (CP ANN) algorithm. The models were developed within EU-funded project CAESAR for regulatory use. The dataset contains the following information: common information about chemicals (ID, chemical name, and their CASRN), molecular structure information (SDF files and SMILES), and carcinogenic (toxicological) properties information: carcinogenic potency (TD50_Rat_mg; carcinogen/noncarcinogen) and structural alert (SA) for carcinogenicity based on mechanistic data. Molecular structure information was used to get chemometrics information to calculate molecular descriptors (254 MDL and 784 Dragon descriptors), which were further used in predictive QSAR modeling. The dataset presented in the paper can be used in future research in oncology, ecology, or chemicals' risk assessment.
Journal of Environmental Science and Health, Part C, 2008
The chemical risk assessment is essesntial part of new chemical legislation registration, evaluat... more The chemical risk assessment is essesntial part of new chemical legislation registration, evaluation, and authorization of chemicals (REACH). The article presents a review of chemical legislation policies in the European Union (EU) and in Russia, and changes in chemicals regulations to meet the requirement of REACH. The risk assessment paradigm, toxicological parameters, safe limits and classification criteria used by different agencies and authorities in different countries are reported. Our investigation also focuses on comparison of chemical risk assessment criteria used in OECD member countries and in Russia. Tendencies in harmonization in accordance with the globally harmonized system of classification and labeling of chemicals (GHS) are discussed.
Textile materials in contact with skin over time acquire spots, unwanted odors associated with lo... more Textile materials in contact with skin over time acquire spots, unwanted odors associated with loss of physical, mechanical and other properties. These processes go because fungi and bacteria growth at the material. Obtaining comfort textiles using a bactericidal/bacteriostatic and fungicid-al/fungistatic treatment for safe human health is actual problem. The aim of our study was determine the effect of betulin, the organic antimicrobial and antifungal agent, obtained from processed wood products. Chemically, betulin is a triterpenoid of lupane structure. It has a pentacyclic ring structure, and hydroxyl groups in positions C3 and C28 (IUPAC name -Lup-20(29)-ene-3β,28-diol). The antibacterial and antifungal effect of cellulose fiber investigated by STANDARD JIS L 1902 for bacteria Escherichia coli and STANDARD AATCC TM 30 (Part III) for fungi Aspergillus niger. The results of research showed growth inhibition of Escherichia coli and Aspergillus niger at the cotton fibers. Method of ...
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