Search Results - "Furuhama, A."

Interspecies quantitative structure-activity-activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols by Furuhama, A., Hasunuma, K., Aoki, Y.

“…We propose interspecies quantitative structure-activity-activity relationships (QSAARs), that is, QSARs with descriptors, to estimate species-specific acute…”
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Development of models to predict fish early-life stage toxicity from acute Daphnia magna toxicity by Furuhama, A., Hayashi, T.I., Yamamoto, H.

“…Herein, we propose models for predicting fish early-life stage (ELS) toxicity from acute Daphnia magna toxicity and various molecular descriptors…”
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Development of QSAAR and QAAR models for predicting fish early-life stage toxicity with a focus on industrial chemicals by Furuhama, A., Hayashi, T.I., Yamamoto, H.

“…We developed models for predicting fish early-life stage (ELS) toxicities oriented to industrial chemicals. The training set was constructed without data from…”
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Acute to chronic estimation of Daphnia magna toxicity within the QSAAR framework by Furuhama, A., Hayashi, T. I., Tatarazako, N.

“…We constructed models for acute to chronic estimation of the Daphnia magna reproductive toxicities of chemical substances from their Daphnia magna acute…”
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External validation of acute-to-chronic models for estimation of reproductive toxicity to Daphnia magna by Furuhama, A., Hayashi, T. I., Yamamoto, H., Tatarazako, N.

“…We evaluated the predictivity and applicability of previously proposed models for the reproductive toxicity of chemicals to Daphnia magna [SAR QSAR Environ…”
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Interspecies quantitative structure-activity relationships (QSARs) for eco-toxicity screening of chemicals: the role of physicochemical properties by Furuhama, A., Hasunuma, K., Aoki, Y.

“…In addition to molecular structure profiles, descriptors based on physicochemical properties are useful for explaining the eco-toxicities of chemicals. In a…”
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Predicting algal growth inhibition toxicity: three-step strategy using structural and physicochemical properties by Furuhama, A., Hasunuma, K., Hayashi, T. I., Tatarazako, N.

“…We propose a three-step strategy that uses structural and physicochemical properties of chemicals to predict their 72 h algal growth inhibition toxicities…”
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Development of an ecotoxicity QSAR model for the KAshinhou Tool for Ecotoxicity (KATE) system, March 2009 version by Furuhama, A., Toida, T., Nishikawa, N., Aoki, Y., Yoshioka, Y., Shiraishi, H.

“…The KAshinhou Tool for Ecotoxicity (KATE) system, including ecotoxicity quantitative structure-activity relationship (QSAR) models, was developed by the…”
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Development of ecotoxicity QSAR models based on partial charge descriptors for acrylate and related compounds by Furuhama, A., Aoki, Y., Shiraishi, H.

“…Using Gasteiger's partial equalization of orbital electronegativity (PEOE) method, we constructed ecotoxicity prediction equations based on two-dimensional…”
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Consideration of reactivity to acute fish toxicity of α,β-unsaturated carbonyl ketones and aldehydes by Furuhama, A., Aoki, Y., Shiraishi, H.

“…To understand the key factor for fish toxicity of 11 α,β-unsaturated carbonyl aldehydes and ketones, we used quantum chemical calculations to investigate their…”
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Application of chemical reaction mechanistic domains to an ecotoxicity QSAR model, the KAshinhou Tool for Ecotoxicity (KATE) by Furuhama, A., Hasunuma, K., Aoki, Y., Yoshioka, Y., Shiraishi, H.

“…The validity of chemical reaction mechanistic domains defined by skin sensitisation in the Quantitative Structure-Activity Relationship (QSAR) ecotoxicity…”
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P05-30 The impact of notational inconsistencies in SMILES for QSAR prediction with chemical language models by Mizuno, T., Kikuchi, Y., Yoshikai, Y., Furuhama, A., Nemoto, S., Yamada, T., Kusuhara, H.

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Differences between in vitro and in vivo genotoxicity due to metabolism: The role of kinetics by Petkov, P.I., Ivanova, H., Honma, M., Yamada, T., Morita, T., Furuhama, A., Kotov, S., Kaloyanova, E., Dimitrova, G., Mekenyan, O.

“…[Display omitted] •Factors explaining in vitro negative vs in vivo positive mutagenicity data.•Kinetic models addressing differences in enzyme expression and…”
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Evaluation of QSAR models for predicting mutagenicity: outcome of the Second Ames/QSAR international challenge project by Furuhama, A., Kitazawa, A., Yao, J., Matos dos Santos, C.E., Rathman, J., Yang, C., Ribeiro, J.V., Cross, K., Myatt, G., Raitano, G., Benfenati, E., Jeliazkova, N., Saiakhov, R., Chakravarti, S., Foster, R.S., Bossa, C., Battistelli, C. Laura, Benigni, R., Sawada, T., Wasada, H., Hashimoto, T., Wu, M., Barzilay, R., Daga, P.R., Clark, R.D., Mestres, J., Montero, A., Gregori-Puigjané, E., Petkov, P., Ivanova, H., Mekenyan, O., Matthews, S., Guan, D., Spicer, J., Lui, R., Uesawa, Y., Kurosaki, K., Matsuzaka, Y., Sasaki, S., Cronin, M.T.D., Belfield, S.J., Firman, J.W., Spînu, N., Qiu, M., Keca, J.M., Gini, G., Li, T., Tong, W., Hong, H., Liu, Z., Igarashi, Y., Yamada, H., Sugiyama, K.-I., Honma, M.

“…Quantitative structure−activity relationship (QSAR) models are powerful in silico tools for predicting the mutagenicity of unstable compounds, impurities and…”
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Integral equation theory of distributed partial wave basis: application to molecular liquids by Furuhama, Ayako, Ten-no, Seiichiro

“…We apply the integral equation theory based on the distributed partial wave expansion to molecular liquids. Improvements in the present study consist of: (1)…”
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Theoretical Study of a Conformational Change Occurring with Lithium Complexation to a Tetra-aza Macrocycle Containing 2,2′-Bipyridines by Furuhama, Ayako, Takano, Keiko, Ogawa, Shojiro, Tsuchiya, Shinji

“…Ab initio Hartree–Fock theory was used to determine the structures of model molecules of a dibutyl dicyano tetra-aza macrocycle (1) containing 2,2′-bipyridines…”
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A theoretical study of tautomerism in hexa-aza macrocycles containing 2,2′-bipyridine and 1,10-phenanthroline and their ability to form lithium complexes by Furuhama, Ayako, Takano, Keiko, Ogawa, Shojiro, Tsuchiya, Shinji

“…Calculations using ab initio restricted Hartree–Fock molecular orbital (RHF MO) theory and the density functional theory (DFT) are reported for several…”
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