• Zhu, M.; Gu, C.; Cheng, Y.; Ju, X.; Bian, Y.; Yang, X.; Song, Y.; Ye, M.; Wang, F.; Jiang, X. Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSAR analyses. J. Soil. Sediment. 2016, 17, 35–46. 

  Published: Sulev Sild (2018-06-11)

  Abstract: Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSAR analyses Purpose: Few studies have been conducted to understand well the underlying soil sorptive mechanism due to the limited experimental determination for the enormous number of polychlorinated biphenyl (PCB) congeners. The objective ...

  EnvironFate Regression
• Katritzky, A. R.; Kasemets, K.; Slavov, S.; Radzvilovits, M.; Tämm, K.; Karelson, M. Estimating the toxicities of organic chemicals in activated sludge process. Water Res. 2010, 44, 2451–2460. 

  Published: Geven Piir (2017-05-23)

  Abstract: The experimental log EC(50) toxicity values of 104 compounds causing bioluminescent repression of the bacterium strain Pseudomonas isolated from an industrial wastewater were studied. Using the Best Multilinear Regression method implemented in CODESSA PRO, models with up to 8 theoretical descriptors were obtained. Utilizing a rigorous descriptor selection and ...

  EcoTox Regression
• Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. J. Pharm. Sci. 1999, 88, 815–821. 

  Published: Geven Piir, Sulev Sild (2017-05-18)

  Abstract: This paper describes the derivation of a simple QSAR model for the prediction of log BB from a set of 55 diverse organic compounds. The model contains two variables: polar surface area (PSA) and calculated logP, both of which can be rapidly computed. It therefore permits the prediction of log BB for large compound sets, such as virtual combinatorial libraries. ...

  Toxicokinetics Regression
• Toropov, A. A.; Benfenati, E. QSAR models of quail dietary toxicity based on the graph of atomic orbitals. Bioorg. Med. Chem. Lett. 2006, 16, 1941–1943. 

  Published: Geven Piir (2017-05-16)

  Abstract: Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s1, 2p2 and 3d10) for QSPR/QSAR analyses. Optimization of correlation weights of local ...

  EcoTox Regression
• Gharagheizi, F. Prediction of upper flammability limit percent of pure compounds from their molecular structures. J. Hazard. Mater. 2009, 167, 507–510. 

  Published: Geven Piir, Sulev Sild (2017-05-16)

  Abstract: In this study, a quantitative structure–property relationship (QSPR) is presented to predict the upper flammability limit percent (UFLP) of pure compounds. The obtained model is a five parameters multi-linear equation. The parameters of the model are calculated only from chemical structure. The average absolute error and squared correlation coefficient of the ...

  PhysChem Regression
• Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. J. Hazard. Mater. 2009, 169, 217–220. 

  Published: Geven Piir, Sulev Sild (2017-05-11)

  Abstract: In this study, a quantitative structure–property relationship was presented to estimate lower flammability limit temperature (LFLT) of pure compounds. This relationship is a multi-linear equation and has six parameters. These chemical structure-based parameters were selected from 1664 molecular-based parameters by genetic algorithm multivariate linear regression ...

  PhysChem Regression
• Furuhama, A.; Hasunuma, K.; Aoki, Y. Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols. SAR QSAR Environ. Res. 2015, 26, 301–323. 

  Published: Geven Piir, Sulev Sild (2017-05-08)

  Abstract: We propose interspecies quantitative structure–activity–activity relationships (QSAARs), that is, QSARs with descriptors, to estimate species-specific acute aquatic toxicity. Using training datasets consisting of more than 100 aromatic amines and phenols, we found that the descriptors that predicted acute toxicities to fish (Oryzias latipes) and algae were ...

  EcoTox Regression
• Sun, H.; Huang, G.; Dal, S. Adsorption behaviour and qspr studies of organotin compounds on estuarine sediment. Chemosphere 1996, 33, 831–838. 

  Published: Geven Piir (2017-05-05)

  Abstract: The adsorption behaviour of eight organotin species and Sn4+ (SnCl4) on estuarine sediments has been reported for the first time. It was found that the adsorption of organotins varies greatly with molecular structure. The order of adsorption coefficient k is Sn4+ > mono- > di-> tri-organotins. Correlations of log k with eight different structural parameters ...

  EnvironFate Regression
• Langeron, J.; Blondel, A.; Sayen, S.; Hénon, E.; Couderchet, M.; Guillon, E. Molecular properties affecting the adsorption coefficient of pesticides from various chemical families. Environ. Sci. Pollut. Res. 2014, 21, 9727–9741. 

  Published: Geven Piir, Sulev Sild (2017-05-04)

  Abstract: Forty pesticides were selected in function of their chemical families and their physico-chemical properties to represent a wide range of pesticide properties. Adsorption of these pesticides was studied on two soils by batch experiments. The two soils differed largely in organic matter and calcite contents. Distribution coefficient K(d) was determined for each ...

  EnvironFate Regression
• Kim, S.-J.; Lee, H.; Kwon, J.-H. Measurement of partition coefficients for selected polycyclic aromatic hydrocarbons between isolated plant cuticles and water. Sci. Total Environ. 2014, 494-495, 113–118. 

  Published: Geven Piir (2017-05-03)

  Abstract: Partition coefficients between plant cuticles and water (Kcutw) were measured for 10 selected polycyclic aromatic hydrocarbons (PAHs) to evaluate the sorption capacity of plant cuticular layers for hydrophobic organic chemicals. The partitioning properties of PAHs between cuticles and water were evaluated by using (1) isolated cuticular layers and (2) leaf ...

  EnvironFate Regression
• Kidron, H.; Vellonen, K.-S.; del Amo, E. M.; Tissari, A.; Urtti, A. Prediction of the Corneal Permeability of Drug-Like Compounds. Pharm. Res. 2010, 27, 1398–1407. 

  Published: Geven Piir (2017-04-05)

  Abstract: To develop a computational model for optimisation of low corneal permeability, which is a key feature in ocular drug development. We have used multivariate analysis to build corneal permeability models based on a structurally diverse set of 58 drug-like compounds. According to the models, the most important parameters for permeability are logD at physiologically ...

  Toxicokinetics Regression
• Zhang, C.; Feng, L.; Wei, J. Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors. Chin. Sci. Bull. 2002, 47, 1270. 

  Published: Geven Piir (2017-03-23)

  Abstract: Based on theoretical linear solvation energy relationship and quantum chemical descriptors computed by AM1 Hamiltonian, a new model is developed to predict the partitioning of some volatile organic compounds between the plant cuticular matrix and air.

  EnvironFate Regression
• Wang, Y.-n.; Chen, J.; Li, X.; Zhang, S.; Qiao, X. Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols. QSAR Comb. Sci. 2009, 28, 1309–1316. 

  Published: Geven Piir (2017-03-17)

  Abstract: A quantitative structure activity relationship (QSAR) model was developed for the aqueous-phase hydroxyl radical reaction rate constants (k(OH)) employing quantum chemical descriptors and multiple linear regressions (MLR). The QSAR development followed the OECD guidelines, with special attention to validation, applicability domain (AD) and mechanistic ...

  EnvironFate Regression
• Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509. 

  Published: Geven Piir (2016-10-07)

  Abstract: The general solubility equation (GSE) proposed by Jain and Yalkowsky was used to estimate aqueous solubility of 1026 non-electrolytes. The only parameters used in the GSE are melting points (MP) and octanol–water partition coefficients (Kow). No fitted parameters and no training set are employed in the GSE. The experimental solubility values were taken from ...

  PhysChem Regression
• Li, F.; Wu, H.; Li, L.; Li, X.; Zhao, J.; Peijnenburg, W. J. G. M. Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor. Ecotoxicology and Environmental Safety 2012, 80, 273 - 279. 

  Published: Geven Piir (2016-09-27)

  Abstract: Little is known about the estrogenic activities of polycyclic aromatic hydrocarbons (PAHs) and the underlying mechanisms on estrogenic activities are still unclear. Molecular docking and quantitative structure–activity relationship (QSAR) were used to understand the relationship between molecular structural features and estrogenic activity, and to predict the ...

  HumanHealth Regression
• Kar, S.; Deeb, O.; Roy, K. Development of classification and regression based QSAR models to predict rodent carcinogenic potency using oral slope factor. Ecotoxicology and Environmental Safety 2012, 82, 85–95. 

  Published: Geven Piir (2016-09-19)

  Abstract: Carcinogenicity is among the toxicological endpoints posing the highest concern for human health. Oral slope factors (OSFs) are used to estimate quantitatively the carcinogenic potency or the risk associated with exposure to the chemical by oral route. Regulatory agencies in food and drug administration and environmental protection are employing quantitative ...

  HumanHealth Regression
• Oliveira, K. M. G.; Takahata, Y. QSAR Modeling of Nucleosides Against Amastigotes of Leishmania donovani Using Logistic Regression and Classification Tree. QSAR Comb. Sci. 2008, 27, 1020–1027. 

  Published: Geven Piir (2015-09-14)

  Abstract: We employed two classification methods; first, a logistic regression, second, classification tree, to classify nucleoside activities against Leishmania donovani using a training set of 21 compounds. The compounds are classified either active or inactive. The model was validated using a test set of 14 compounds. Two descriptors, Mor26v and Gap(HOMO, HOMO-1), ...

  Classification
• Ren, S.; Schultz, T. W. Identifying the mechanism of aquatic toxicity of selected compounds by hydrophobicity and electrophilicity descriptors. Toxicol. Lett. 2002, 129, 151–160. 

  Published: Geven Piir (2015-09-09)

  Abstract: The most successful quantitative structure–activity relationships (QSARs) have been developed by separating toxicants by their mechanisms of action (MOAs). However, since the activity of a chemical compound on an organism is dependent upon several physical, chemical and biological factors, among which interactions may also exist, the MOA of a compound is not ...

  Regression
• Mombelli, E.; Pery, A. R. R. A Linear Model to Predict Chronic Effects of Chemicals on Daphnia magna. Bull. Environ. Contam. Toxicol. 2011, 87, 494–498. 

  Published: Iiris Kahn (2015-09-02)

  Abstract: Chronic toxicity data for Daphnia magna are information requirements in the context of regulations on chemical safety. This paper proposes a linear model for the prediction of chemically-induced effects on the reproductive output of D. magna. This model is based on data retrieved from the Japanese Ministry of Environment database and it predicts chronic effects ...

  EcoTox Regression
• Lien, E. J.; Ren, S.; Bui, H.-H.; Wang, R. Quantitative structure-activity relationship analysis of phenolic antioxidants. Free Radic. Biol. Med. 1999, 26, 285–294. 

  Published: Iiris Kahn (2015-06-30)

  Abstract: In this report, the quantitative structure-activity relationship (QSAR) analyses of substituted phenols, vitamin E derivatives and flavonoids are presented. Two models have been derived using calculated parameters such as the heat of formation (Hf), the energy of the lowest unoccupied molecular orbital of radicals (Elumo-r), the energy of the highest occupied ...

  Regression

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